Molecular Simulation (1987-2011)

Volume 37, Issue 1 (2011)

1-10	Artificial neural network-based QSPR study on absorption maxima of organic dyes for dye-sensitised solar cells	Jie Xu; Hui Zhang; Lei Wang; Guijie Liang; Luoxin Wang; Xiaolin Shen
11-17	Solvent and substituent effects on the electronic structures of triazoles: computational study	Mohamed F. Shibl; Shabaan A. K. Elroby; Rifaat H. Hilal
18-22	Resonance frequency distribution of cantilevered (5,5)(10,10) double-walled carbon nanotube with different intertube lengths	Jeong Won Kang; Oh Kuen Kwon; Ho Jung Hwang; Qing Jiang
23-30	A molecular dynamics study of nano-bubble surface tension	H. Rezaei Nejad; M. Ghassemi; S.M. Mirnouri Langroudi; A. Shahabi
31-42	Molecular docking-based 3D-QSAR studies of pyrrolo[3,4-c]pyrazole derivatives as Aurora-A inhibitors	G. He; M. H. Qiu; R. Li; X. R. Song; X. Zheng; J. Y. Shi; G. B. Xu; J. Han; L. T. Yu; S. Y. Yang; L. J. Chen; Y. Q. Wei
43-52	DL_POLY_2 adaptations for solvation studies	P. -A. Cazade; P. Bordat; I. Baraille; R. Brown; W. Smith; I. T. Todorov
53-61	Topological modelling of the hydrogen bond network of water cluster and proton hopping in a hydrated polyelectrolyte membrane	Masaomi Hatakeyama; Tomoyuki Kinjo; Shi-aki Hyodo
62-71	A QSAR study for 2-(4-aminophenyl)benzothiazoles: using DFT optimisation of geometry of molecules	Rifaat Hilal; Shabaan A. K. Elroby
72-83	2D autocorrelation modelling of the anti-HIV HEPT analogues using multiple linear regression approaches	Amir Najafi; Soheil Sobhan Ardakani

Volume 36, Issue 15 (2010)

Fourth International Conference on the Foundations of Molecular Modeling and Simulation (FOMMS 2009)

1196	Foreword	Sharon C. Glotzer; Alain H. Fuchs; Susumu Okazaki; Jonathan Moore; Peter T. Cummings
1197-1207	Reaction free energies in organic solvents: comparing different quantum mechanical methods	Ivan A. Konstantinov; Linda J. Broadbelt
1208-1218	Multi-objective optimisation on the basis of random models for ethylene oxide	Astrid Maaß; Lialia Nikitina; Tanja Clees; Karl N. Kirschner; Dirk Reith
1219-1236	Stochastic modelling of gradient copolymer chemical composition distribution and sequence length distribution	Andrew S. Cho; Linda J. Broadbelt
1237-1242	Static and dynamic properties of ionic liquids	T. Koishi; S. Fujikawa
1243-1252	Accurate Kirkwood–Buff integrals from molecular simulations	Rasmus Wedberg; John P. O'Connell; Günther H. Peters; Jens Abildskov
1253-1264	Atomistic simulations of isotactic and atactic poly(methyl methacrylate) melts: exploring the backbone conformational space	Karl N. Kirschner; Kathrin Heikamp; Dirk Reith
1265-1281	Recent advances in transition path sampling: accurate reaction coordinates, likelihood maximisation and diffusive barrier-crossing dynamics	Baron Peters
1282-1288	Mayer-sampling Monte Carlo calculations of methanol virial coefficients	Katherine R. S. Shaul; Andrew J. Schultz; David A. Kofke
1289-1296	Electronic structure and charge ordering in magnetite: implications for the Fe₃O₄ (001)–water interface	Sándor Á. Kovács; Cynthia S. Lo
ebi	Editorial Board

Volume 36, Issue 14 (2010)

1111-1122	Accurate ab initio calculation of the Ar–CF₄ intermolecular potential energy surface	Ching-Chi Shen; Rong-Yeu Chang
1123-1130	Molecular simulation of imidazolium amino acid-based ionic liquids	Xiaomin Liu; Guohui Zhou; Suojiang Zhang; Guangwen Wu
1131-1140	Molecular dynamics simulation of macromolecules using graphics processing unit	Ji Xu; Ying Ren; Wei Ge; Xiang Yu; Xiaozhen Yang; Jinghai Li
1141-1147	First-principle study of the native defects in GaAs saturable absorbers	Wenjing Tang; Dechun Li; Shengzhi Zhao; Guiqiu Li; Kejian Yang
1148-1156	Optimisation of OPLS–UA force-field parameters for protein systems using protein data bank	Yoshitake Sakae; Yuko Okamoto
1157-1163	The bridge between first-principles calculations and grand canonical Monte Carlo simulations: Morse and Lennard-Jones force fields	Kunjie Li; Dapeng Cao
1164-1172	pH response of conformation of poly(propylene imine) dendrimer in water: a molecular simulation study	Chaofu Wu
1173-1181	Histogram of number of particles as an indicator for 2D phase transition in adsorption of gases on graphite	L. F. Herrera; D. D. Do; G. R. Birkett
1182-1196	Automated force field optimisation of small molecules using a gradient-based workflow package	Marco Hülsmann; Thomas J. Müller; Thorsten Ködderman; Dirk Reith

Volume 36, Issue 13 (2010)

1013-1024	Molecular dynamics simulations to investigate the stability and aggregation behaviour of the amyloid-forming peptide VQIVYK from tau protein	Jian-Hua Zhao; Hsuan-Liang Liu; Chih-Kuang Chuang; Kung-Tien Liu; Wei-Bor Tsai; Yih Ho
1025-1030	A novel method to predict the glass transition of 70% glycerol aqueous solution	Bochun Wang; Dai-Xi Li; Bao-Lin Liu; Cheng-Lung Chen
1031-1034	β-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study	E. Moreira; V. Lemos; D. S. Galvão; D. L. Azevedo
1035-1044	Molecular dynamics simulations of Ac-3Aib-Cage-3Aib-NHMe	Parvesh Singh; Parul Sharma; Krishna Bisetty; Juan J. Perez
1045-1058	Molecular simulation of zinc oxide nanostructures confined in carbon nanotubes	Denis Horlait; Benoit Coasne; Aude Mezy; Didier Ravot; Jean-Claude Tedenac
1059-1066	Hypothesis of a proton switch in QM/MM modelling of interaction of dUMP analogues with thymidylate synthase	Massimo Fusaro; Agata Jurkiewicz; Adam Jarmuła; Andrzej Leś; Wojciech Rode
1067-1079	Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants	Indrani Mitra; Achintya Saha; Kunal Roy
1080-1085	Molecular dynamics simulation of thermal conductivity of an argon liquid layer confined in nanospace	Qi-Xin Liu; Pei-Xue Jiang; Heng Xiang
1086-1095	Characterisation of the effect of electrostatic interaction on the structure of Trp-cage using molecular dynamics simulation	Xiaoyu Wu; Ganesan Narsimhan
1096-1103	Molecular dynamics simulation and experimental validation of the effect of pH on protein desorption in hydrophobic charge induction chromatography	Lin Zhang; Guofeng Zhao; Yan Sun
1104-1109	A novel protocol of energy optimisation for predicted protein structures built by homology modelling	Tao Xu; Lujia Zhang; Xuedong Wang; Dongzhi Wei

Volume 36, Issue 12 (2010)

907-928	DEVS modelling and simulation of the cellular metabolism by mitochondria	Gabriel Wainer; Roxana Djafarzadeh
929-938	Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues	Baoping Ling; Rui Zhang; Zhiguo Wang; Lihua Dong; Yongjun Liu; Changqiao Zhang; Chengbu Liu
939-952	Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates	Probir Kumar Ojha; Kunal Roy
953-959	PLS and N-PLS-based MIA-QSTR modelling of the acute toxicities of phenylsulphonyl carboxylates to Vibrio fischeri	Mohammad Goodarzi; Matheus P. Freitas
960-968	A theoretical study of cooperative and anticooperative effects on hydrogen-bonded clusters of water and the cyanuric acid	Abedien Zabardasti; Ali Kakanejadi; Fatemeh Ghenaatian; Zeinab Bigleri
969-977	FT-IR, FT-Raman and UV–vis spectra and quantum chemical investigation of trimetazidine	R. Meenakshi; Lakshmi Jagannathan; S. Gunasekaran; S. Srinivasan
978-985	Kinetic and thermodynamic study of the substituent effect on the amino-Claisen rearrangement of para-substituted N-allyl-N-arylamine: a Hammett study via DFT	S. R. Emamian; M. Aghaie; M. R. Zardoost; E. Zahedi; K. Zare
986-991	Cage opening and fragmentation of C₆₀ fullerene induced by an ultrashort laser pulse	Hong Tang; Hongjian Li; Yusheng Dou; Weihai Fang
992-1003	Polymers of intrinsic microporosity for gas permeation: a molecular simulation study	Weijie Fang; Liling Zhang; Jianwen Jiang
1004-1012	Si/Al and metal loading effects on the templated synthesis of Ni nanowires in CAN and MOR zeolite frameworks	Javier A. Huertas-Miranda; María M. Martínez-Iñesta

Volume 36, Issue 11 (2010)

815-822	Nanoindentation response of nickel surface using molecular dynamics simulation	Wen-Yang Chang; Te-Hua Fang; Shiang-Jiun Lin; Jian-Jin Huang
823-830	Studies of ice melting using molecular dynamics	Xiupeng Wei; Shaoping Xiao; Jun Ni
831-835	Molecular dynamics of nanoparticle translocation at lipid interfaces	M. Schneemilch; N. Quirke
836-846	DFT study of conductive properties of three polymers formed by bicyclic furans	Xiaohua Xie; Wei Shen; Yangwu Fu; Ming Li
847-855	Molecular dynamics simulation of formation and control of nanodroplets in piezoelectric nanoejection systems	Chi-Fu Dai; Rong-Yeu Chang
856-864	Effect of cut-off distance used in molecular dynamics simulations on fluid properties	Cunkui Huang; Chunli Li; Phillip Y. K. Choi; K. Nandakumar; Larry W. Kostiuk
865-870	Theoretical study of the intermolecular potential energy and second virial coefficient in the mixtures of CH₄ and Kr gases: a comparison with experimental data	M. Monajjemi; M. Khaleghian; F. Mollaamin
871-877	MIA-QSAR, PCA-ranking and least-squares support-vector machines in the accurate prediction of the activities of phosphodiesterase type 5 (PDE-5) inhibitors	Mohammad Goodarzi; Matheus P. Freitas
878-886	QSAR-based prediction of anti-HCV activity of thiourea derivatives	Ravichandran Veerasamy
887-905	Pharmacophore mapping, molecular docking and QSAR studies of structurally diverse compounds as CYP2B6 inhibitors	Partha Pratim Roy; Kunal Roy

Volume 36, Issue 10 (2010)

729-735	First-principles investigation of the interaction of gold and palladium with armchair carbon nanotube	Francesco Buonocore
736-744	Monte Carlo study of sI hydrogen hydrates	N. I. Papadimitriou; I. N. Tsimpanogiannis; A. K. Stubos
745-757	Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries	Matthew K. Borg; Graham B. Macpherson; Jason M. Reese
758-762	Gibbs ensemble Monte Carlo simulations of binary vapour–liquid–liquid equilibrium: application to n-hexane–water and ethane–ethanol systems	Suren Moodley; Erik Johansson; Kim Bolton; Deresh Ramjugernath
763-771	Structural and electronic features of the ubiquinone and ubiquinol molecules: molecular dynamics and quantum chemical treatments	E. D. Tekin; S. Erkoc
772-777	Calculation of diffusion coefficient for supercritical carbon dioxide and carbon dioxide+naphthalene system by molecular dynamics simulation using EPM2 model	Hidenori Higashi; Kazuhiro Tamura
778-795	Interaction of alginate single-chain polyguluronate segments with mono- and divalent metal cations: a comparative molecular dynamics study	Lovorka Perić-Hassler; Philippe H. Hünenberger
796-800	Dissipative particle dynamics of non-spherical particles using a Gaussian density model	J. A. Purton; W. Smith
801-804	Temperature and ion concentration effects on the viscosity of Price–Brooks' TIP3P-PME water model	M. Lai; M. Kalweit; D. Drikakis
805-814	Thermal behaviour of Pd clusters inside carbon nanotubes: insights into the cluster-size, tube-size and metal–tube interaction effects	Daojian Cheng; Jianhui Lan

Volume 36, Issue 9 (2010)

639-643	Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation	Karl M. Garcez; Edvan Moreira; David L. Azevedo; Douglas S. Galvão
644-656	Ab initio fragment molecular orbital calculations on the specific interactions between human, mouse and rat PPARα and GW409544	Masato Hayakawa; Tatsuya Ohyama; Yoko Yamaguchi; Shingo Iwabuchi; Tomohiko Nakagawa; Tamie Nakajima; Noriyuki Kurita
657-662	On the behaviour of fluidic material at molecular dynamics boundary conditions used in hybrid molecular-continuum simulations	M. Kalweit; D. Drikakis
663-669	Kinetic Monte Carlo simulation for the striation distribution of void defects in Czochralski silicon growth	Sang Hun Lee; Hyun Jung Oh; Do Hyun Kim
670-681	Ab initio and molecular dynamics studies of solid β-HMX: effects of hydrostatic pressure and high temperature	Hong-Ling Cui; Guang-Fu Ji; Ji-Jun Zhao; Feng Zhao; Xiang-Rong Chen; Qing-Ming Zhang; Dong-Qing Wei
682-692	Methane adsorption in several series of newly synthesised metal-organic frameworks: a molecular simulation study	Qingguo Ye; Shuyun Yan; Dahuan Liu; Qingyuan Yang; Chongli Zhong
693-707	Pharmacophore-based 3D-QSAR as a predictive method for the QSAR analysis on a series of potent and selective inhibitors for three kinases of RTK family	Qinglin Jiang; Hongli Liao; Qian Yang; Wang Zan; Zhihe Zang
708-728	Molecular dynamics simulations of the interaction between polyhydroxylated compounds and Lennard-Jones walls: preferential affinity/exclusion effects and their relevance for bioprotection	Daan P. Geerke; Wilfred F. van Gunsteren; Philippe H. Hünenberger

Volume 36, Issue 7-8 (2010)

Recent Developments in Molecular Simulations

497	Recent developments in molecular simulation	Jerome Delhommelle
498-504	Mitosis method for directly calculating the interfacial free energy of nuclei	Nathan Duff; Baron Peters
505-515	A replica-exchange approach to computing peptide conformational free energies	M. Scott Shell
516-525	Spatial updating Monte Carlo algorithms in particle simulations	G. Orkoulas
526-534	The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations	Filip Moučka; Ivo Nezbeda
535-543	Simulation of phase transitions via spatial updating and tempering	Daniel P. Noon; G. Orkoulas
544-551	Optimisation of multiple time-step hybrid Monte Carlo Wang–Landau simulations in the isobaric–isothermal ensemble for the determination of phase equilibria	C. Desgranges; E. A. Kastl; T. Aleksandrov; J. Delhommelle
552-559	Modelling the viscoelasticity and thermal fluctuations of fluids at the nanoscale	Nikolaos K. Voulgarakis; Siddarth Satish; Jhih-Wei Chu
560-567	The shear viscosities of common water models by non-equilibrium molecular dynamics simulations	Yanmei Song; Lenore L. Dai
568-578	Proton transport in water confined in carbon nanotubes: a reactive molecular dynamics study	M. Esai Selvan; D. J. Keffer; S. Cui; S. J. Paddison
579-589	Hydration of ions under confinement	Ateeque Malani; Sohail Murad; K. G. Ayappa
590-603	A molecular dynamics study of the effect of pentacene polymorphs on C₆₀ surface adsorption and diffusional properties and the tendency to form nanowires	Rebecca Cantrell; Paulette Clancy
604-617	A first-principles study of H₂O adsorption and dissociation on the SrTiO₃(100) surface	Beverly Brooks Hinojosa; Tim Van Cleve; Aravind Asthagiri
618-632	Density functional theory studies of doping in titania	Run Long; Niall J. English
633-638	New solid-state table: estimating d-band characteristics for transition metal atoms	Nilay İnoğlu; John R. Kitchin

Volume 36, Issue 6 (2010)

409-417	Influence of odd and even number of Stone–Wales defects on the fracture behaviour of an armchair single-walled carbon nanotube under axial and torsional strain	K. Talukdar; A. K. Mitra
418-424	Gigahertz frequency tuner based on a telescoping double-walled carbon nanotube: molecular dynamics simulations	Jeong Won Kang; Ki Ryang Byun; Oh Kuen Kwon; Young Gyu Choi; Ho Jung Hwang
425-433	Density functional theory, restricted Hartree–Fock simulations and vibrational spectroscopic studies of nicorandil	R. Meenakshi; Lakshmi Jaganathan; S. Gunasekaran; S. Srinivasan
434-447	Structure, energetics and properties of some molecules with potent anti-HIV activity: a theoretical study	Debduti De; Sudipta Dalai; Bhudeb De
448-453	The ground-state Na⁺ affinities of a series of substituted acetophenones: a DFT study	U. Senapati; D. De; B. R. De
454-460	A computational analysis of pyrazole-based inhibitors binding to Hsp90 using molecular dynamics simulation and the MM-GBSA method	Chang-Hong Yi; Jian-Zhong Chen; Shu-Hua Shi; Guo-Dong Hu; Qing-Gang Zhang
461-467	Electrodissociation of clathrate-like structures	D. P. Luis; J. López-Lemus; M. Mayorga
468-473	Depletion phenomenon in diblock copolymer films: a dissipative particle dynamics simulation	Yi Xu; Jian Feng; Zhang Zhang; Yong Wang; Jie Chen; Xian Zhu
474-483	Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser	Chun-Yu Geng; Qing-Zhen Han; Hao Wen; Zhen-Yu Dai; Chun-Hua Song
484-492	Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters	Supratim Ray; Partha Pratim Roy; Chandana Sengupta; Kunal Roy
493-495	Si₆₀ fullerene-like cage passivated by F and Cl	Lei Wang; Deren Yang

Volume 36, Issue 5 (2010)

335-340	Gradient fit functions for two-body potential energy surfaces based upon a harmonic series	Matthew C. F. Wander; Aurora E. Clark
341-353	Topological lattice descriptors of graphene sheets with fullerene-like nanostructures	Franco Cataldo; Ottorino Ori; Susana Iglesias-Groth
354-363	Part 3. Theoretical study on some amino acids and their potential activity as corrosion inhibitors for mild steel in HCl	Nnabuk Okon Eddy
364-372	The influence of the simulation box geometry in solid-state molecular simulations: phase behaviour of lithium iodide in a dynamic Monte Carlo simulation	Björn Wittich; Ulrich K. Deiters
373-381	A density functional theory study on the interaction of hydrogen molecule with MOF-177	Ganga P. Dangi; Renjith S. Pillai; Rajesh S. Somani; Hari C. Bajaj; Raksh V. Jasra
382-390	Heat transfer simulation using energy conservative dissipative particle dynamics	Eiyad Abu-Nada
391-402	Computational study of simple and water-assisted tautomerism of 1,3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones	H. Tavakol
403-407	Molecular dynamics simulation of oleyl oleate swollen micelles system	Mohd Basyaruddin Abdul Rahman; Muhammad Alif Mohammad Latif; Mahiran Basri; Abu Bakar Salleh; Raja Noor Zaliha Abdul Rahman

Volume 36, Issue 4 (2010)

255-266	Probabilistic models for damage and self-repair in DNA self-assembly	U. Majumder
267-272	MIA-QSAR modelling of activities of a series of AZT analogues: bi- and multilinear PLS regression	Mohammad Goodarzi; Matheus Puggina de Freitas
273-282	Simulation of hydrocarbon molecules' absorption by ultra disperse water medium	A. Y. Galashev
283-290	FT-IR, FT-Raman and UV–vis spectra and quantum chemical investigation of carvedilol	Lakshmi Jagannathan; R. Meenakshi; S. Gunasekaran; S. Srinivasan
291-301	A density functional theory for Yukawa chain fluids in a nanoslit	Yu Liu; Xueqian Chen; Honglai Liu; Ying Hu; Jianwen Jiang
302-310	Folding simulations of three proteins having all α-helix, all β-strand and α/β-structures	Yoshitake Sakae; Yuko Okamoto
311-325	Classical and 3D-QSAR studies of cytochrome 17 inhibitor imidazole-substituted biphenyls	Partha Pratim Roy; Kunal Roy
326-333	Molecular dynamics simulations of submonolayer hexane and pentane films on graphite	M. W. Roth; M. Kaspar; Carlos Wexler; L. Firlej; B. Kuchta

Volume 36, Issue 3 (2010)

175-185	Phase behaviour and separation kinetics of symmetric non-additive hard discs	Laura Muñoz-Salazar; Gerardo Odriozola
186-191	A molecular simulation of the compatibility of chitosan and poly(vinyl pyrrolidone)	Qiang Yin; Jian-hui Luo; Ge Zhou; Qin-jian Yin; Bo Jiang
192-198	Theoretical study on phthalocyanine, pyrazinoporphyrazine and their complexation with Mg²⁺ and Zn²⁺	A. Lee; D. Kim; S. -H. Choi; J. -W. Park; J. -Y. Jaung; D. H. Jung
199-203	Molecular dynamics simulation of the adenylylsulphate reductase from hyperthermophilic Archaeoglobus fulgidus	Elias S. dos Santos; Dermeval S. Gritta; Carlton A. Taft; Paulo F. Almeida; Elias Ramos-de-Souza
204-211	Charge effects on alkanes and the potential applications in selective catalysis: insights from theoretical studies	Gang Yang; Chengbu Liu; Xiuwen Han; Xinhe Bao
212-220	Computational characterisation of the charge-transfer and T-shaped molecular complexes of N-methyl imidazoline-2-thione and N-methyl imidazolidine-2-thione with the dihalogens Br₂ and I₂	Agnie Mylona Kosmas; Demetrios K. Papayannis
221-228	DNA force-extension curve under uniaxial stretching	Hamid Dalir; Takasi Nisisako; Yasuko Yanagida; Takeshi Hatsuzawa
229-239	Dynamic properties of methane, water and methane hydrates using computational simulations	F. Castillo-Borja; R. Vázquez-Román; U. I. Bravo-Sánchez
240-245	Kinetic Monte Carlo simulation for the void defects formation in Czochralski silicon growth	Sang Hun Lee; Hyun Jong Cho; Hyun Jung Oh; Do Hyun Kim
246-253	Analysis of dissociation process for gas hydrates by molecular dynamics simulation	Yoshio Iwai; Hiroki Nakamura; Yuki Arai; Yusuke Shimoyama
254	Corrigendum	Toshiki Mima; Tetsu Narumi; Shun Kameoka; Kenji Yasuoka

Volume 36, Issue 2 (2010)

87-110	3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA	Rong Wei Wang; Lu Zhou; Zhili Zuo; Xiang Ma; Min Yang
111-117	The activity coefficient of high density systems with hard-sphere interactions: the application of the IGCMC method	S. Lamperski; M. Płuciennik
118-126	A DFT study of the effect of K and SiO₂ on syngas conversion to methane and methanol over an Mo₆P₃ cluster	Sharif F. Zaman; Kevin J. Smith
127-137	Computational modelling and molecular dynamics simulations of a cyclic peptide mimotope of the CD52 antigen complexed with CAMPATH-1H antibody	Athanassios Stavrakoudis
138-158	Controlling the secondary-structure-forming tendencies of proteins by a backbone torsion-energy term	Yoshitake Sakae; Yuko Okamoto
159-165	Determination method of the balance of the secondary-structure-forming tendencies of force fields	Yoshitake Sakae; Yuko Okamoto
166-174	Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)	Rui Zhang; Zhiguo Wang; Baoping Ling; Yongjun Liu; Chengbu Liu

Volume 36, Issue 1 (2010)

1-4	Evaluation and visualisation of molecular orbitals of natural pigments by density functional theory for their application in photoelectrochemical devices	T. R. Heera; L. Cindrella
5-14	Design, docking studies and molecular dynamics of new potential selective inhibitors of Plasmodium falciparum serine hydroxymethyltransferase	Manuela Leal da Silva; Arlan da Silva Gonçalves; Paulo Ricardo Batista; José Daniel Figueroa-Villar; Pedro Geraldo Pascutti; Tanos Celmar Costa França
15-25	Density functional studies on copper-catalysed asymmetric aziridination of diazoacetate with imines	Fen Wang; Qingxi Meng; Ming Li
26-34	Accurate quantitative structure–property relationship analysis for prediction of nematic transition temperatures in thermotropic liquid crystals	Jie Xu; Luoxin Wang; Hui Zhang; Changhai Yi; Weilin Xu
35-40	Performance of rigid water models in the phase transition of clathrates^†	D. P. Luis; J. López-Lemus; M. Mayorga; L. Romero-Salazar
41-52	On the factors affecting tautomerism: consequences of N-substituents (Me/NR₂) in structures derived from salicylaldimines	Tareq Irshaidat
53-57	Pharmacophore identification of PAK4 inhibitors	Jian Wang; Maocai Yan; Dongmei Zhao; Yu Sha; Feng Li; Maosheng Cheng
58-62	Interactions of urocanic acid with bovine serum albumin and the influence of pH on binding affinities: a docking simulation study	Hong-Fang Ji; Liang Shen
63-68	Molecular dynamics simulations on polythiophenes for chemical sensing applications	V. D. Ghule; S. Radhakrishnan; P. M. Jadhav; T. Soman
69-73	Local dynamics and structure of the solvated hydroxide ion in water	Song Hi Lee; Jayendran C. Rasaiah
74-78	Substitution effects on the optical spectra of diarylethene photochroms: ab initio insights	Adèle D. Laurent; Xavier Assfeld; Denis Jacquemin; Jean-Marie André; Eric A. Perpète
79-86	Molecular simulations of phosphonium-based ionic liquid	Xiaomin Liu; Guohui Zhou; Suojiang Zhang; Guangren Yu

Volume 35, Issue 15 (2009)

1215-1223	Molecular dynamics simulation of water confined in a nanopore of amorphous silica	Qingyin Zhang; Kwong-Yu Chan; Nicholas Quirke
1224-1241	Linear interaction energy approximation for binding affinities of nevirapine and HEPT analogues with HIV-1 reverse transcriptase	Antonios Tavlarakis; Ruhong Zhou
1242-1248	3D-QSAR method on indole and pyrrole inhibitors of monoamine oxidase type A	Younho Lee; Yoongho Lim
1249-1255	Effects of the side pockets on gas separation in metal-organic framework Cu-BTC: a molecular simulation study	Chunyu Xue; Qingyuan Yang; Chongli Zhong
1256-1268	QSTR with extended topochemical atom (ETA) indices. 13. Modelling of hERG K⁺ channel blocking activity of diverse functional drugs using different chemometric tools	Kunal Roy; Gopinath Ghosh
1269-1278	Understanding the substituent effect on the acidity of alcohols and para-substituted phenols	Teodorico C. Ramalho; Douglas H. Pereira
1279-1287	Theoretical investigation on the geometries and electronic properties of thiophene ring-containing compounds: monomer, oligomer and polymer	Yangwu Fu; Ming Li; Wei Shen

Volume 35, Issue 14 (2009)

1153-1167	A comparison of model linear chain molecules with constrained and flexible bond lengths under planar Couette and extensional flows	Thomas A. Hunt; B. D. Todd
1168-1184	Numerical study of the force network ensemble	A. R. T. van Eerd; B. P. Tighe; T. J. H. Vlugt
1185-1200	Comparative QSAR studies of nitrofuranyl amide derivatives using theoretical structural properties	Payel Ghosh; M. C. Bagchi
1201-1208	Homology modelling and molecular dynamics study of human fatty acid amide hydrolase	Yong-Shan Zhao; Qing-Chuan Zheng; Hong-Xing Zhang; Hui-Ying Chu; Chia-Chung Sun
1209-1214	Interpretation of binding kinetics in fluorescence recovery after photobleaching experiments using a novel stochastic simulation strategy	Dimitris Glotsos; Spiros Kostopoulos; Kostas Ninos; Dionisis Cavouras

Volume 35, Issue 12-13 (2009)

Dedicated to the memory of Dr José Antonio Mejías Romero

999-1000	Guest Editorial	Juan Antonio Anta; Sofía Calero; Said Hamad
1001-1006	Structural models of random packing of spheres extended to bricks: simulation of the nanoporous calcium silicate hydrates	Victor Morales-Flórez; Fabrice Brunet
1007-1014	Opposite effects of successive hydration shells on the aqua ion structure of metal cations	Elizabeth C. Beret; Elsa Galbis; Rafael R. Pappalardo; Enrique Sánchez Marcos
1015-1032	Experimental and computational studies of ZnS nanostructures	Said Hamad; Scott M. Woodley; C. Richard; A. Catlow
1033-1042	Secondary structure simulations of twin-arginine signal peptides in different environments	Miguel A. San-Miguel; Colin Robinson; P. Mark Rodger
1043-1050	Molecular simulation study of the glass transition for a flexible model of linear alkanes	Mariana Martín-Betancourt; José M. Romero-Enrique; Luis F. Rull
1051-1056	Growth and properties of Au nanowires	Alberto Roldán; Josep M. Ricart; Francesc Illas
1057-1066	Biomimetic trinuclear copper mixed-valence systems: electronic and magnetic parameters from ab initio calculations	Carmen J. Calzado
1067-1076	Evaluation of various water models for simulation of adsorption in hydrophobic zeolites	J. M. Castillo; D. Dubbeldam; T. J. H. Vlugt; B. Smit; S. Calero
1077-1083	Simulation study of discotic molecules in the vicinity of the isotropic–liquid crystal transition	Bruno Martínez-Haya; Alejandro Cuetos
1084-1097	A new perspective on the order-n algorithm for computing correlation functions	David Dubbeldam; Denise C. Ford; Donald E. Ellis; Randall Q. Snurr
1098-1104	A molecular simulation study of commensurate–incommensurate adsorption of n-alkanes in cobalt formate frameworks	R. Krishna; J. M. van Baten
1105-1115	Zeolite microporosity studied by molecular simulation	Shuai Ban; Thijs J. H. Vlugt
1116-1129	Modified single sweep method for reconstructing free-energy landscapes	M. Monteferrante; S. Bonella; S. Meloni; G. Ciccotti
1130-1139	A new semi-empirical model for the oxidation of PAHs physisorbed on soot. I. Application to the reaction C₆H₆+OH	G. Hantal; S. Picaud; B. Collignon; P. N. M. Hoang; M. T. Rayez; J. C. Rayez
1140-1151	Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO₂ hydroxylated surfaces	Said Hamad; Juan Ramón Sánchez-Valencia; Angel Barranco; José Antonio Mejías; Agustín R. González-Elipe

Volume 35, Issue 10-11 (2009)

Frontiers of Molecular Simulation

771-772		Jerome Delhommelle
773-784	Heterogeneous or competitive self-assembly of surfactants and nanoparticles at liquid–liquid interfaces	Mingxiang Luo; Yanmei Song; Lenore L. Dai
785-794	Size effect on the stability of Cu–Ag nanoalloys	Julibeth M. Martinez De La Hoz; Rafael Callejas Tovar; Perla B. Balbuena
795-803	Assessing how metal–carbon interactions affect the structure of supported platinum nanoparticles	Brian H. Morrow; Alberto Striolo
804-811	Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles	Brian J. Henz; Takumi Hawa; Michael Zachariah
812-821	Motions of ions in a nanoscale Paul trap from molecular dynamics	Xiongce Zhao
822-834	Faceted nanoparticles in a nematic liquid crystal: defect structures and potentials of mean force	Francisco R. Hung; Shivkumar Bale
835-848	Liquid state theory of the structure and phase behaviour of polymer-tethered nanoparticles in dense suspensions, melts and nanocomposites	Arthi Jayaraman; Kenneth S. Schweizer
849-866	Nanoscale van der Waals interactions	Milton W. Cole; Darrell Velegol; Hye-Young Kim; Amand A. Lucas
867-879	Integrated atomistic modelling of interstitial defect growth in silicon	Sangheon Lee; Robert J. Bondi; Gyeong S. Hwang
880-887	Surface tension and vapour–liquid phase coexistence of variable-range hard-core attractive Yukawa fluids	Jayant K. Singh
888-896	Simulation of water clusters in vapour, alkanes and polyethylenes	Kim Bolton; Erik Johansson; Lennart Jönsson; Peter Ahlström
897-909	New techniques for simulating crystals	Martin B. Sweatman
910-919	Molecular simulations of adsorption and diffusion of RDX in IRMOF-1	Ruichang Xiong; Jared T. Fern; David J. Keffer; Miguel Fuentes-Cabrera; Donald M. Nicholson
920-927	Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces	Spencer D. Miller; John R. Kitchin
928-935	Hydrogen dissociations on small nickel clusters	B. Liu; M. T. Lusk; J. F. Ely
936-941	Sulphur poisoning of water-gas shift catalysts: site blocking and electronic structure modification	Nilay İnoğlu; John R. Kitchin
942-952	Diffusivity calculation on noble gas silica systems using first-principles molecular simulations	Liqun Zhang; Daniel J. Lacks; James A. Van Orman
953-961	Exploring gas permeability of lipid membranes using coarse-grained molecular dynamics	Huajun Yuan; Cynthia J. Jameson; Sohail Murad
962-973	Solving the equations of motion for mixed atomistic and coarse-grained systems	Jong Hyuk Park; Andreas Heyden
974-985	Coarse grain molecular dynamics simulation for the prediction of tertiary conformation of lysozyme adsorbed on silica surface	Xiaoyu Wu; Ganesan Narsimhan
986-997	Relative free energy of binding between antimicrobial peptides and SDS or DPC micelles	Abdallah Sayyed-Ahmad; Himanshu Khandelia; Yiannis N. Kaznessis

Volume 35, Issue 9 (2009)

705-713	Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree–Fock calculations	N. Sundaraganesan; G. Elango; C. Meganathan; B. Karthikeyan; M. Kurt
714-718	Minimised atomistic model and main evolution path for dominant B_mI_n clusters in boron diffusion	J. H. Yoo; C. -O. Hwang; T. Won
719-724	The role of spin in biological processes: O₂, NO, nucleobases, nucleosides, nucleotides and Watson–Crick base pairs	Edward S. Chen; Edward C. M. Chen
725-736	A grid-enabled algorithm yields figure-eight molecular knot	Fotis E. Psomopoulos; Pericles A. Mitkas; Christos S. Krinas; Ioannis N. Demetropoulos
737-747	Density functional study of the electronic and optical properties of fluorene-thieno[3,2-b]thiophene-based conjugated copolymers	Zhijun Gong; Jolanta B. Lagowski
748-754	Molecular simulation study of the quantum effects of hydrogen adsorption in metal-organic frameworks: influences of pore size and temperature	Qing Xu; Dahuan Liu; Qingyuan Yang; Chongli Zhong
755-765	Molecular dynamics simulations to investigate the relationship between the structural stability and amyloidogenesis of the wild-type and N-terminal hexapeptide deletion ΔN6 β2-microglobulin	Po-Sheng Fang; Jian-Hua Zhao; Hsuan-Liang Liu; Kung-Tien Liu; Jenn-Tzong Chen; Wei-Bor Tsai; Hsin-Yi Lin; Hsu-Wei Fang; Yih Ho
766-769	CECAM Workshop: ‘Dissipative particle dynamics: addressing deficiencies and establishing new frontiers’ (16–18 July 2008, Lausanne, Switzerland) Report	John K. Brennan; Martin Lísal

Volume 35, Issue 8 (2009)

625-630	Structure of a self-assembled single nanotube of cyclo[(-d-Ala-l-Ala)₄-]	Jie Cheng; Jingchuan Zhu; Bo Liu; Zhouxiong Liao; Zhonghong Lai
631-637	Analytical modelling and performance analysis of double-gate MOSFET-based circuit including ballistic/quasi-ballistic effects	S. Martinie; D. Munteanu; G. Le Carval; J. L. Autran
638-647	Simulation of self-assembly behaviour of fluorinated phospholipid molecules in aqueous solution by dissipative particle dynamics method	Zhigao Wang; Jiehua Li; Hong Tan; Xiaoqing Zhang; Qiang Fu
648-659	QSTR with extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSAID cytotoxicity in rat hepatocytes using chemometric tools	Kunal Roy; Gopinath Ghosh
660-672	Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations	Filip Moučka; Ivo Nezbeda
673-680	Litchi chinensis-derived terpenoid as anti-HIV-1 protease agent: structural design from molecular dynamics simulations	Piyarat Nimmanpipug; Vannajan S. Lee; Peter Wolschann; Supot Hannongbua
681-684	Electronic energy band structure of uniaxially deformed (5,5) armchair carbon nanotube	N. A. Poklonski; E. F. Kislyakov; Nguyen Ngoc Hieu; O.N. Bubel'; S. A. Vyrko; Tran Cong Phong
685-690	Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation	Jan Picálek; Jiří Kolafa
691-704	Nanocontraction flows of short-chain polyethylene via molecular dynamics simulations	Huan-Chang Tseng; Jiann-Shing Wu; Rong-Yeu Chang

Volume 35, Issue 7 (2009)

Surfaces and Interfaces

531	Guest Editorial	F. Bresme; D. Duffy; S. Woodley
532-537	Adatoms and interstitials in the rutile TiO₂ (110) surface: structure and dynamics	P. A. Mulheran; C. S. Browne; Y. Moghaddam
538-546	Calculation of the long-range interactions for interfacial properties	Florent Goujon; Christine Bonal; Patrice Malfreyt
547-553	Molecular dynamics simulations of peptides on calcite surface	Mingjun Yang; P. Mark Rodger; John H. Harding; S. L. S. Stipp
554-560	Dissipative particle dynamics of tension-induced membrane fusion	Andrea Grafmüller; Julian Shillcock; Reinhard Lipowsky
561-566	Protein adsorption mechanisms on solid surfaces: lysozyme-on-mica	Paul Mulheran; Karina Kubiak
567-576	Adsorption of selected ions on the anatase TiO₂ (101) surface: a density-functional study	Marta Kinga Bruska; Konrad Szaciłowski; Jacek Piechota
577-583	A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO₂ adsorption	Natasha M. Galea; David O. Scanlon; Benjamin J. Morgan; Graeme W. Watson
584-608	Atomistic modelling of adsorption and segregation at inorganic solid interfaces	Jeremy P. Allen; Wojciech Greń; Marco Molinari; Corinne Arrouvel; Filippo Maglia; Stephen C. Parker
609-612	Benchmarking DFT surface energies with quantum Monte Carlo	S. J. Binnie; E. Sola; D. Alfè; M. J. Gillan
613-623	A metadynamics-based approach to sampling crystallisation events	D. Quigley; P. M. Rodger

Volume 35, Issue 6 (2009)

NSTI Nanotech 2008 Conference

433	Guest Editorial	Mathew D. Halls
434-439	Quantum transport in nano MOSFETs	V. J. Lamba; Derick Engles; S. S. Malik; A. Gupta
440-447	A Duhamel approach for the Langevin equations with holonomic constraints	B. Kallemov; G. H. Miller; D. Trebotich
448-455	A continuous surface-potential solution from accumulation to inversion for intrinsic symmetric double-gate MOSFETs	Jin He; Lining Zhang; Rui Zheng; Jian Zhang; Mansun Chan
456-465	Quantitative analysis of hepatitis B virion stability upon single-site amino acid mutation based on computational nanotechnology	Harish Chandra Soundararajan; Muthukumaran Sivanandham
466-472	Molecular simulation of the nanoscale water confined between an atomic force microscope tip and a surface	H. J. Choi; J. Y. Kim; S. D. Hong; M. Y. Ha; J. Jang
473-476	Resistance measurements and weak localisation in long SWNTs	P. G. Gabrielli; S. Gabrielli; N. Lisi
477-482	Electronic properties of poly(vinylidene fluoride): a density functional theory study	E. Ortiz; A. Cuán; C. Badillo; C. M. Cortés-Romero; Q. Wang; L. Noreña
483-490	A complete analytic surface potential-based core model for intrinsic nanowire surrounding-gate MOSFETs	Jin He; Lining Zhang; Jian Zhang; Chenyue Ma; Feilong Liu; Mansun Chan
491-497	A compact model for the ballistic subthreshold current in ultra-thin independent double-gate MOSFETs	D. Munteanu; M. Moreau; J. L. Autran
498-511	Theoretic-information entropies analysis of nanostructures: ab initio study of PAMAM precursors and dendrimers G0 to G3	R. O. Esquivel; N. Flores-Gallegos; E. M. Carrera; J. S. Dehesa; J. C. Angulo; J. Antolín; C. Soriano-Correa
512-519	Enhancing field emission from a carbon nanotube array by lateral control of electrodynamic force field	D. Roy Mahapatra; S. V. Anand; N. Sinha; R. V. N. Melnik
520-524	Modelling and simulations of adhesion between carbon nanotubes and surfaces	N. R. Paudel; A. Buldum; T. Ohashi; L. Dai
525-529	Kinetic Monte Carlo study on transient enhanced diffusion: posterior to amorphisation process	Soon-Yeol Park; Young-Kyu Kim; Taeyoung Won

Volume 35, Issue 5 (2009)

349-357	Novel procedure for thermal equilibration in molecular dynamics simulation	Marco T. Gallo; Barry J. Grant; Miguel L. Teodoro; Julia Melton; Piotr Cieplak; George N. Phillips Jr.; Boguslaw Stec
358-372	Formation process, reactivity and physicochemical properties of SiO nanoparticles: spectroscopic and computational study	V. D. Khavryuchenko; O. V. Khavryuchenko; A. I. Brusilovets; V. V. Lisnyak
373-380	Methane diffusion mechanism in catenated metal–organic frameworks	Chunyu Xue; Zie Zhou; Bei Liu; Qingyuan Yang; Chongli Zhong
381-394	The study of the electronic structures and properties of pure and transition metal-doped silicon nanoclusters: a density functional theory approach	Debashis Bandyopadhyay
395-404	Computer simulation of the influence of hydrogen on stress–order correlations in amorphous silicon	Aniekan Magnus Ukpong
405-408	Accurate determination of normal stress differences via transient-time correlation function – non-equilibrium molecular dynamics (TTCF–NEMD) simulations	Caroline Desgranges; Jerome Delhommelle
409-418	Switching conformation of cyclo(histidyl-histidyl) dipeptide: dynamics and density functional theory study	A. Abiram; P. Kolandaivel
419-427	Density functional computations of Rh(I)-catalysed hydroacylation and hydrogenation of ethene using formic acid	Jigang Gao; Fen Wang; Qingxi Meng; Ming Li
428	Statement of retraction
429-430	Corrigendum
431	Erratum

Volume 35, Issue 4 (2009)

263-269	Quantitative structure–mobility relationship studies of dipeptides in capillary zone electrophoresis using three-dimensional holographic vector of atomic interaction field	J. H. Jing; G. Z. Liang; H. Mei; S. Y. Xiao; Z. N. Xia; Z. L. Li
270-279	Molecular dynamics simulation of the Al₂O₃ film structure during atomic layer deposition	Zheng Hu; Junxia Shi; C. Heath Turner
280-286	Cation transport in nanopores	J. Marañón Di Leo; J. Marañón
287-291	Ab initio calculation of magnetism in Fe, Co and Ni	Antonio C. Pavão; José R. S. Santos; Carlton A. Taft
292-300	Prediction of protein conformation in water and on surfaces by Monte Carlo simulations using united-atom method	Abdulhakeem M. Al-Mekhnaqi; Mohammed S. Mayeed; Golam M. Newaz
301-307	Ab initio investigations on the geometric and electronic structures of a diblock molecular diode under the influence of an external bias	Yanwei Li; Jinhuan Yao; Chuanlu Yang; Shengkui Zhong; Geping Yin
308-310	Deactivation mechanisms of triplet excited state hypericin by β-carotene	Liang Shen
311-324	Applications of the ArgusLab4/AScore protocol in the structure-based binding affinity prediction of various inhibitors of group-1 and group-2 influenza virus neuraminidases (NAs)	Marija L. Mihajlovic; Petar M. Mitrasinovic
325-333	Further quasi-classical trajectory studies on the C⁺+ H₂O reaction	J. R. Flores
334-341	Molecular dynamics simulation of thread break-up and formation of droplets in nanoejection system	Chi-Fu Dai; Rong-Yeu Chang
342-348	A study of dihydrogen bond interactions through three-centre bond and group indices	Fernando C. Rangel; Adão L. B. Montel; K. C. Mundim

Volume 35, Issue 3 (2009)

193-198	Mechanical properties and electronic structures of compressed C₆₀, C₆₀F₆₀ and C₆₀H₆₀ molecules	Haijun Shen
199-204	Molecular simulation of β-cyclodextrin inclusion complex with 2-phenylethyl alcohol	Dai-Xi Li; Cheng-Lung Chen; Bao-Lin Liu; Yi-Shu Liu
205-212	Molecular dynamic study of subtilisin Carlsberg in aqueous and nonaqueous solvents	Anthony Cruz; Eunice Ramirez; Alberto Santana; Gabriel Barletta; Gustavo E. López
213-219	Adsorption of methane in heterometallic metal-organic frameworks with anions: a molecular simulation study	Dahuan Liu; Qingyuan Yang; Chongli Zhong
220-227	Characteristic and counting polynomials: modelling nonane isomers properties	Lorentz Jäntschi; Sorana D. Bolboacă; Cristina M. Furdui
228-233	Molecular dynamics simulations of energy accommodation coefficients for gas flows in nano-channels	Jun Sun; Zhi-Xin Li
234-240	Vacancy clustering and diffusion in germanium using kinetic lattice Monte Carlo simulations	J. W. Kang; Y. G. Choi; J. H. Lee; S. H. Lee; H. J. Oh
241-247	Molecular dynamics simulation study of probe diffusion in liquid n-alkanes	Choong-Do Yoo; Soon-Chul Kim; Song Hi Lee
248-257	QSPR model to predict the thermal stabilities of second-order nonlinear optical (NLO) chromophore molecules	F. Luan; H. T. Liu; Y. Gao; X. Y. Zhang
258-261	Gold-induced surface reconstruction on GaAs(111)B surface	H. Yi; P. Kratzer

Volume 35, Issue 1-2 (2009)

Confined Fluids

1-2	Guest editorial	Suresh K. Bhatia
3-12	Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields	J. -A. Garate; N. J. English; J. M. D. MacElroy
13-23	Correlated movements of ions and water in a nanochannel	M. Haan; J. F. Gwan; A. Baumgaertner
24-30	Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations	Fabien Cailliez; Anne Boutin; Isabelle Demachy; Alain H. Fuchs
31-37	Temperature-dependent wettability on a titanium dioxide surface	Jae Hyun Park; N. R. Aluru
38-49	Brownian dynamics simulations of hydrophobic dendrimer adsorption	Balram Suman; Satish Kumar
50-59	A computational study of enantioselective adsorption in a homochiral metal–organic framework	Xiaoying Bao; Linda J. Broadbelt; Randall Q. Snurr
60-69	The importance of charge–quadrupole interactions for H₂ adsorption and diffusion in CuBTC	Jinchen Liu; Rees B. Rankin; J. Karl Johnson
70-78	Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes	Sang Eun Jee; Alan J. H. McGaughey; David S. Sholl
79-89	Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites	George K. Papadopoulos; Doros N. Theodorou
90-99	Adsorption of alkanes, alkenes and their mixtures in single-walled carbon nanotubes and bundles	S. Jakobtorweihen; F. J. Keil
100-108	Diffusion enhancement in composites of nanotubes and porous structures	Simcha Srebnik; Moshe Sheintuch
109-121	Fluid transport in nanospaces	David Nicholson; Suresh K. Bhatia
122-137	Adsorption in micropores (nanopores): a computer appraisal of the Dubinin equations	D. D. Do; D. Nicholson; H. D. Do
138-150	Sorption strains and their consequences for capillary condensation in nanoconfinement	Gerrit Günther; Martin Schoen
151-161	Dependence of self-diffusivity on size of impurity atoms in a face-centred cubic solid: existence of an anomalous maximum	Chaitanya Krishna; S. Yashonath
162-171	Simulation of quantum separation of binary hydrogen isotope mixtures in carbon slit pores	Yang Wang; Suresh K. Bhatia
172-185	The effect of confinement and wall structure on the kinetics of isomerisation of n-butane	Sarah J. Brookes; Debra J. Searles; Karl P. Travis
186-192	Propagation speed of a chemical wave front: effect of confinement	J. S. Hansen; B. D. Todd

Volume 34, Issue 10-15 (2008)

Materials Studio®

887-888	Guest Editorial	M. Meunier
891-903	A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanoclusters	James A. Elliott; Yasushi Shibuta
905-908	Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory	Francesco Mercuri
909-921	Cobalt complex based on cyclam for reversible binding of nitric oxide	O. Siri; A. Tabard; P. Pullumbi; R. Guilard
923-929	A pragmatic method for location of transition states and calculation of reaction paths	Ian Dance
931-936	On the use of fractional charges for computing Fukui functions	George Fitzgerald
937-942	Simulation of silicate structures in their aqueous solutions	Istvan Halasz; Agnes Derecskei-Kovacs
943-951	Modelling of bitumen fragment adsorption on Cu⁺ and Ag⁺ exchanged zeolite nanoparticles	Stanislav R. Stoyanov; Sergey Gusarov; Andriy Kovalenko
953-960	Multiscale modelling of asphaltene disaggregation	Stanislav R. Stoyanov; Sergey Gusarov; Andriy Kovalenko
961-965	Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation	Jingcheng Xu; Jijun Zhao; Lizhong Sun
967-972	Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)	Bin Liu; Mark T. Lusk; James F. Ely; Adri C. T. van Duin; William A. Goddard III
973-979	DFT study of urea interaction with potassium chloride surfaces	Ajeet Singh; Bishwajit Ganguly
981-987	Modelling of poly(4-vinyl pyridine) and poly(4-vinyl pyridine)/pyridine composites: structural and optical properties	E. Vaganova; N. Berestetsky; S. Yitzchaik; A. Goldberg
989-995	Simulating the structure of amorphous Si_0.5C_0.5 using Lin–Harris molecular dynamics	L.M. Mejía Mendoza; R. M. Valladares; Ariel A. Valladares
997-1012	A DFT computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis	M. Jordaan; H. C. M. Vosloo
1013-1017	Wetting of paracetamol surfaces studied by DMol³-COSMO calculations	T. Todorova; B. Delley
1019-1023	Molecular physisorption on graphene and carbon nanotubes: a comparative ab initio study	Daniel Henwood; J. David Carey
1025-1039	Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-Beta	Amity Andersen; Niranjan Govind; Lalitha Subramanian
1041-1050	Density functional study of sulphur hexafluoride (SF₆) and its hydrogen derivatives	Marta Kinga Bruska; Jacek Piechota

Volume 34, Issue 10-15 (2008)

Materials Studio®

1051-1056	Density functional theory study of the adsorption of oxygen molecule on iron phthalocyanine and cobalt phthalocyanine	Guofeng Wang; Nitia Ramesh; Andrew Hsu; Deryn Chu; Rongrong Chen
1057-1064	A DMol³ study of the methanol addition–elimination oxidation mechanism by methanol dehydrogenase enzyme	N. B. Idupulapati; D. S. Mainardi
1065-1072	Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study	Juan J. Mateo; Donald A. Tryk; Carlos R. Cabrera; Yasuyuki Ishikawa
1073-1084	A study of synthesis gas conversion to methane and methanol over a Mo₆P₃ cluster using density functional theory	Sharif F. Zaman; Kevin J. Smith
1085-1090	Electronic properties of graphene nanoribbons with armchair-shaped edges	S. S. Yu; Q. B. Wen; W. T. Zheng; Q. Jiang
1091-1097	Computational designing of gradient type catalytic membrane: application to the conversion of methanol to ethylene	Abhijit Chatterjee; Maya Chatterjee
1099-1103	Study of ZrO₂ phase structure and electronic properties	Fan Qunbo; Wang Fuchi; Zhang Huiling; Zhang Feng
1105-1114	Crystallographic phase stabilities and electronic structures in AgNbO₃ by first-principles calculation	Akio Shigemi; Takahiro Wada
1115-1120	Density functional theory calculations of ¹¹B NMR parameters in crystalline borates	Sabyasachi Sen
1121-1128	Density functional studies on Lewis acidity of alkaline earth metal exchanged faujasite zeolite	P. Mondal; K. K. Hazarika; A. Deka; R. C. Deka
1129-1132	Prediction of the intrinsic thermal conductivity of phonons in dielectric and semiconductor materials based on the density of the lattice vibration energy	Fan Qunbo; Zhang Feng; Wang Fuchi; Zhang Huiling
1135-1141	Barrier properties of small gas molecules in amorphous cis-1,4-polybutadiene estimated by simulation	P. Gestoso; M. Meunier
1143-1148	Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations	J. Diani; B. Fayolle; P. Gilormini
1149-1158	On the mechanical properties and auxetic potential of various organic networked polymers	Joseph N. Grima; Daphne Attard; Richard N. Cassar; Luke Farrugia; Lara Trapani; Ruben Gatt
1159-1166	Molecular dynamics simulations of temperature- and pressure-induced solid–solid phase transitions in crystalline para-terphenyl	Bohdan Schatschneider; Eric L. Chronister
1167-1175	Molecular modelling simulations to predict density and solubility parameters of ionic liquids	Bela Derecskei; Agnes Derecskei-Kovacs
1177-1183	Molecular dynamics simulation of configurational properties of complexes between β-cyclodextrin and 2,6-diaziadamantane in water	Gerhard Zifferer; Andreas Kornherr; Udo H. Brinker
1185-1195	The molecular basis of the adsorption of bacterial exopolysaccharides on montmorillonite mineral surface	Lina Henao; Karim Mazeau
1197-1207	Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion	Martin Maus; Karl G. Wagner; Andreas Kornherr; Gerhard Zifferer
1209-1214	Design of highly selective industrial performance chemicals: a molecular modelling approach	Beena Rai; Pradip

Volume 34, Issue 10-15 (2008)

Materials Studio®

1215-1236	Scripting approach in hybrid organic–inorganic condensation simulation: the GPTMS proof-of-concept	Marek Maly; Paola Posocco; Maurizio Fermeglia; Sabrina Pricl
1237-1244	Behaviour of water molecules in Nafion 117 for polymer electrolyte membrane fuel cell by molecular dynamics simulation	Kyung Su Oh; Dong Hyun Kim; Seungho Park
1245-1252	Movement of hydrogen molecules in pristine, hydrogenated and nitrogen-doped single-walled carbon nanotubes	Kyung Su Oh; Dong Hyun Kim; Seungho Park; Joon Sik Lee; Ohmyoung Kwon; Young Ki Choi
1253-1258	Molecular dynamics simulation study of compatibility for the polyvinylmethylether/polystyrene mixture	Amirhossein Ahmadi; Juan J. Freire
1259-1266	Validating software and force fields for predicting the mechanical and physical properties of poly(bisbenzoxazine)s	S. A. Hall; I. Hamerton; B. J. Howlin; A. L. Mitchell
1267-1274	Water infiltration behaviours in carbon nanotubes under quasi-static and dynamic loading conditions	Guoxin Cao; Yu Qiao; Qulan Zhou; Xi Chen
1275-1282	Structure–property relations between silicon-containing polyimides and their carbon-containing counterparts	Silke Pelzer; Dieter Hofmann
1283-1287	Molecular simulations of in-plane stiffness and shear modulus of double-walled carbon nanotubes	Q. Wang
1289-1295	Molecular modelling of N,N-disubstituted hydrazine phosphorus-containing dendrimers of the fourth generation	Ahmed I. Abou-Kandil; Wolfgang Knoll
1299-1309	Simulated annealing effects on Na-FAU crystal reconstruction and sorption efficiency	P. Krokidas; E. D. Skouras; V. Nikolakis; V. N. Burganos
1311-1320	Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages	N. I. Papadimitriou; I. N. Tsimpanogiannis; A.Th. Papaioannou; A. K. Stubos
1321-1327	GCMC simulations in zeolite MFI and activated carbon for benzene removal from exhaust gaseous streams	P. Cosoli; M. Fermeglia; M. Ferrone
1329-1336	Light gas adsorption of all-silica DDR- and MFI-type zeolite: computational and experimental investigation	S. Himeno; M. Takenaka; S. Shimura
1337-1349	Adsorption equilibrium in one-dimensional molecular sieve: a study of force fields effect on linear alkanes molecules	Sebastiao M. P. Lucena; Célio L. Cavalcante Jr
1353-1357	Empirical molecular modelling of suspension stabilisation with Polysorbate 80	Jamie T. Konkel; Allan S. Myerson
1359-1370	Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide	Juergen Thun; Markus Schoeffel; Josef Breu

Volume 34, Issue 9 (2008)

821-828	Density functional based treatment of endohedrally hydrogen-doped fullerene, nH₂@C₆₀	M. D. Ganji; K. Zare
829-835	Molecular dynamics simulations of carbon nanotube oscillators deformed by encapsulated copper nanowires	Jeong Won Kang; Young Gyu Choi; Jun Ha Lee; Oh Kuen Kwon; Ho Jung Hwang
837-844	Molecular simulation of cage occupancy and selectivity of binary THF–H₂ sII hydrate	Dong-Hyuk Chun; Tai-Yong Lee
845-847	Theoretical analysis of the deactivation reactions of triplet state riboflavin by hydroxycinnamic acid derivatives	Hong-Fang Ji; Liang Shen
849-856	Structure-based virtual screening for glycosyltransferase₅₁	Min Yang; Lu Zhou; Zhili Zuo; Xiangyang Tang; Jian Liu; Xiang Ma
857-872	Proteometric modelling of protein conformational stability using amino acid sequence autocorrelation vectors and genetic algorithm-optimised support vector machines	Michael Fernández; Leyden Fernández; Pedro Sánchez; Julio Caballero; Jose Ignacio Abreu
873-877	A general purpose package (MADFOMS) for predicting the morphologies and powder X-ray diffraction patterns of molecular crystals	David S. Coombes; C. Richard A.Catlow; Ben Slater
879-885	Density functional studies on the electron affinities of DNA and RNA bases	Pubalee Sarmah; Ramesh C. Deka

Volume 34, Issue 8 (2008)

737-748	A dissipative particle dynamics model of carbon nanotubes	Orly Liba; David Kauzlarić; Zeév R. Abrams; Yael Hanein; Andreas Greiner; Jan G. Korvink
749-759	Classical molecular dynamics simulations of the complex between the RAD51 protein and the BRC hairpin loops of the BRCA2 protein	Nick Buis; Chris-Kriton Skylaris; Guy H. Grant; Eeson Rajendra; Mike C. Payne; Ashok R. Venkitaraman
761-773	Cell size dependence of orientational order of uniaxial liquid crystals in flat slit	Toshiki Mima; Tetsu Narumi; Shun Kameoka; Kenji Yasuoka
775-779	A novel model for the molecular dynamics simulation study on mechanical properties of HMX/F₂₃₁₁ polymer-bonded explosive	Jijun Xiao; Wei Zhu; Xiufang Ma; Heming Xiao; Hui Huang; Jinshan Li
781-793	Analysis of key parameters for molecular dynamics of pMHC molecules	Ulrich Omasits; Bernhard Knapp; Martin Neumann; Othmar Steinhauser; Hannes Stockinger; Rene Kobler; Wolfgang Schreiner
795-808	Molecular dynamics simulation of helium–argon gas mixture under various wall conditions	Ilyas Kandemir; Fatih Erdogan Sevilgen
809-811	Theoretical exploration of the ROS-photogenerating mechanisms of α-tocopherolquinone	Liang Shen; Hong-Fang Ji
813-819	Interlayer energy-optimum stacking registry for two curved graphene sheets of nanometre dimensions	Yufeng Guo; Wanlin Guo

Volume 34, Issue 7 (2008)

651-659	QSAR model of triterpene derivatives as potent anti-HIV agents	Qing Su; Xiaohong Xu; Lu Zhou
661-670	The effect of flexibility on thermodynamic and structural properties in methane hydrates	Florianne Castillo-Borja; Richart Vázquez-Román; Ulises Bravo-Sánchez
671-678	Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes	Alessio Alexiadis; Stavros Kassinos
679-687	Non-equilibrium molecular dynamics study of nanoscale thermal contact resistance	Heng Xiang; Pei-Xue Jiang; Qi-Xin Liu
689-697	Anion–π interactions: CP-corrected vs. standard optimisation, AIM and NBO analyses	Ali Ebrahimi; Mostafa Habibi; Omid Sayyad
699-705	The structure-based 3D-QSAR study of MCH1 receptor antagonists	New Gil Lee; Seung-Eun Yoo; Nam Sook Kang
707-713	Molecular modelling of Mycobacterium tuberculosis acetolactate synthase catalytic subunit and its molecular docking study with inhibitors	Thais C. S. Souza; Daniela Josa; Teodorico C. Ramalho; Melissa Soares Caetano; Elaine F. F. da Cunha
715-725	Effects of active site mutations in haemoglobin I from Lucina pectinata: a molecular dynamic study	Eunice Ramirez; Anthony Cruz; Diana Rodriguez; Lilen Uchima; Ruth Pietri; Alberto Santana; Juan López-Garriga; Gustavo E. López
727-736	Classical hybrid Monte-Carlo simulation of the interconversion of hexabromocyclododecane stereoisomers	Marcus Weber; Roland Becker; Vedat Durmaz; Robert Köppen

Volume 34, Issue 6 (2008)

575-590	Global optimisation by replica exchange with scaled hybrid Hamiltonians	Weixin Xu; Ye Yang; Yuguang Mu; Lars Nordenskiöld
591-610	Interaction among the twelve-residue segment of antifreeze protein type I, or its mutants, water and a hexagonal ice crystal	Takashi Nobekawa; Yoshimichi Hagiwara
611-618	The adsorption of poly (vinyl alcohol) on the hydroxylated β-cristobalite	Dan Mu; Xu-Ri Huang; Chia-Chung Sun
619-630	Molecular structure and vibrational spectra of 4-nitrobenzylchloride by ab initio Hartree–Fock and density functional methods	N. Sundaraganesan; H. Umamaheswari; C. Meganathan; S. Sebastian
631-636	Quantum chemical study on influence of substituents and solvents in reaction complexing ethylene with nickel dithiolene	Qing-Zhen Han; Yue-Hong Zhao; Hao Wen
637-643	The electronic properties of poly(p-phenylenevinylene) derivatives and their monomers and oligomers	Wei Lei; Wei Shen; Ming Li
645-650	Molecular dynamics simulation of film size and vacancy defect effects on the thermal conductivities of argon thin films	Qi-Xin Liu; Pei-Xue Jiang; Heng Xiang

Volume 34, Issue 5 (2008)

491-499	Explicit-solvent molecular dynamics simulations of a DNA tetradecanucleotide duplex: lattice-sum versus reaction-field electrostatics	Vincent Kräutler; Philippe H. Hünenberger
501-507	The effect of dielectric polarization of the electrode on anomalous temperature effects in the electrical double layer	M. Alawneh; D. Henderson; C. W. Outhwaite; L. B. Bhuiyan
509-514	Electric potential distribution in nanoscale electroosmosis: from molecules to continuum	M. Wang; J. Liu; S. Chen
515-523	Density functional computations of Rh(I)-catalysed hydroacylation of acetic aldehyde and ethene	Fen Wang; Qingxi Meng; Ming Li
525-531	Theoretical calculation on the reaction of alkene molecules on H-terminated Si(100)-3×1 surface	H. Yan; Y. C. Shi; G. Liu; S. L. Yuan
533-540	Theoretical Study On The Reaction Mechanism Of Gecl₃ch₂ch₂cooh+h₂�gecl₂ohch₂ch₂cooh+hcl	Y. Z. Fang; W. Y. Ma; J. Zhang; J. H. Zhou; C. Lu
541-558	Graph theoretical approach to the mechanical strength of polymers	G. Gündüz; M. Dernaika; G. Dikencik; M. Fares; L. Aras
559-565	Microphase separation of graft-diblock copolymer by dissipative particle dynamics simulation	Yi Xu; Jian Feng; Honglai Liu; Ying Hu
567-574	Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study	H. Arslan; A. Demircan

Volume 34, Issue 4 (2008)

Molecular Modelling of Carbohydrates

347	Guest Editorial	Ricardo L. Mancera
349-364	Extension of the GLYCAM06 biomolecular force field to lipids, lipid bilayers and glycolipids	M. B. Tessier; M. L. DeMarco; A. B. Yongye; R. J. Woods
365-372	Roles of starting geometries in quantum mechanics studies of cellobiose	A. D. French; G. P. Johnson
373-389	Disaccharide conformational maps: adiabaticity in analogues with variable ring shapes	Carlos A. Stortz; Alfred D. French
391-402	Conformational flexibility of sulphur linked saccharides a possible key to their glycosidase inhibitor activity	Gerhard A. Venter; Richard P. Matthews; Kevin J. Naidoo
403-420	The influence of polyhydroxylated compounds on a hydrated phospholipid bilayer: a molecular dynamics study	Cristina S. Pereira; Philippe H. Hünenberger
421-446	Conformation, dynamics and ion-binding properties of single-chain polyuronates: a molecular dynamics study	Lovorka Perić; Cristina S. Pereira; Serge Pérez; Philippe H. Hünenberger
447-460	The hydration features of carbohydrate determinants of Lewis antigens	M. Reynolds; A. Fuchs; T. K. Lindhorst; S. Perez
461-469	Antibody–ligand docking: insights into peptide–carbohydrate mimicry	E. Yuriev; M. S. Sandrin; P. A. Ramsland
469-479	Comparison of docking methods for carbohydrate binding in calcium-dependent lectins and prediction of the carbohydrate binding mode to sea cucumber lectin CEL-III	A. Nurisso; S. Kozmon; A. Imberty
481-489	Application of drug discovery software to the identification of heparin-binding sites on protein surfaces: a computational survey of the 4-helix cytokines	Barbara Mulloy; M. J. Forster

Volume 34, Issue 3 (2008)

243-250	Predicting rheology of suspensions of spherical and non-spherical particles using dissipative particle dynamics (DPD): methodology and experimental validation	Athonu Chatterjee; Lung-Ming Wu
251-257	Thermal and pressure-induced martensitic phase transformations in a Ni–Al alloy modelled by Sutton–Chen embedded atom method	S. Kazanc; S. Ozgen
259-266	Harvesting graphics power for MD simulations	J. A. van Meel; A. Arnold; D. Frenkel; S.F. Portegies Zwart; R. G. Belleman
267-275	Fragment replica-exchange method for efficient protein conformation sampling	M. Suzuki; H. Okuda
277-287	FT-IR, FT-Raman spectra and DFT vibrational analysis of 2-aminobiphenyl	M. K. Subramanian; P. M. Anbarasan; V. Ilangovan; N. Sundaraganesan
289-294	The phase diagram of the Lennard-Jones fluid using temperature dependent interaction parameters	Ali Kh. Al-Matar; Ahmed H. Tobgy; Ibrahim A. Suleiman
295-307	Assessment of the convergence of molecular dynamics simulations of lipopolysaccharide membranes	T. A. Soares; T. P. Straatsma
309-325	Interaction between a twelve-residue segment of antifreeze protein type I, or its mutants, and water molecules	Takashi Nobekawa; Hiromi Taniguchi; Yoshimichi Hagiwara
327-336	Refinement of comparative models of protein structure by using multicanonical molecular dynamics simulations	Ryuichiro Ishitani; Tohru Terada; Kentaro Shimizu
337-346	Structure prediction and R115866 binding study of human CYP26A1: homology modelling, fold recognition, molecular docking and MD simulations	J. H. Ren; X. Q. Xiong; Y. Sha; M. C. Yan; B. Lin; J. Wang; Y. K. Jing; D. M. Zhao; M. S. Cheng

Volume 34, Issue 2 (2008)

Recent advances in molecular simulation

117	Recent advances in molecular simulation Guest Editorial	Jerome Delhommelle
119-146	Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†	C. Heath Turner; John K. Brennan; Martin Lísal; William R. Smith; J. Karl Johnson; Keith E. Gubbins
147-154	Inferring transferable intermolecular potential models	Sinan Ucyigitler; Mehmet C. Camurdan; Metin Turkay; J. Richard Elliott
155-167	Phonon interactions in zeolites mediated by anharmonicity and adsorbed molecules	Chia-Yi Chen; Dmitry I. Kopelevich
169-175	Molecular dynamics simulation of ion selectivity process in nanopores	Hongmei Liu; Cynthia J. Jameson; Sohail Murad
177-181	Estimating the conductivity of a nanoconfined liquid subjected to an experimentally accessible external field	Caroline Desgranges; Jerome Delhommelle
183-191	The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ from ab initio molecular dynamics simulations	Xianghong Qian
193-199	Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks	K. Hemelsoet; V. Van Speybroeck; K. M. Van Geem; G. B. Marin; M. Waroquier
201-210	Structure and dynamics of Ti–Al–H compounds in Ti-doped NaAlH₄	G. K. P. Dathara; D. S. Mainardi
211-230	Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline	Carlos Nieto-Draghi; Anthony Bocahut; Benoît Creton; Pascal Have; Aziz Ghoufi; Aurélie Wender; Anne Boutin; Bernard Rousseau; Laurent Normand
231-242	Comparison of perfluoropolyethers and n-alkanes under shear via nonequilibrium molecular dynamics simulation	B. Jiang; J. M. Kim; D. J. Keffer; B. J. Edwards

Volume 34, Issue 1 (2008)

NSTI Nanotech 2007 Conference

1-8	Mechanics of silicon nanowires: size-dependent elasticity from first principles	R. E. Rudd; B. Lee
9-16	Quantum electron transport in toroidal carbon nanotubes with metallic leads	M. Jack; M. Encinosa
17-21	Computational screening of metallofullerenes for nanoscience: Sr@C₇₄	Zdeněk Slanina; Filip Uhlík; Shyi-Long Lee; Ludwik Adamowicz; Shigeru Nagase
23-27	Molecular simulation and theory for nanosystems: Insights for molecular motors	Richard J. Sadus
29-34	Structural properties of amorphous Al₂O₃·2SiO₂ nanoparticles	N. N. Linh; V. V. Hoang
35-40	Microstructure stability of nanocrystalline materials using dopants	R. K. Rajgarhia; S. W. Koh; D. Spearot; A. Saxena
41-45	Atomistic modelling for boron diffusion in strained silicon substrate	Young-Kyu Kim; Kwan-Sun Yoon; Joong-Sik Kim; Han-Geon Kim; Taeyoung Won
47-50	Ab-initio study on indium diffusion in silicon substrate under hydrostatic stress	K. -S. Yoon; Y. -K. Kim; T. Won
51-56	Nonequilibrium molecular dynamics simulation for size effects on thermal conductivity of Si nanostructures	Y. W. Yang; X. J. Liu; J. P. Yang
57-63	Heat conduction analysis of nano-tip and storage medium in thermal-assisted data storage using molecular dynamics simulation	X. J. Liu; J. P. Yang; Y. W. Yang
63-72	A rigorous carrier-based analytic model for undoped ultra-thin-body silicon-on-insulator (UTB-SOI) MOSFETs	J. He; W. Bian; Y. Chen; Y. Wei; L. Zhang; J. Zhang; M. Chan
73-81	Full-band quantum transport based simulation for carbon nanotube field effect transistor from chirality to device performance	Y. Tao; J. He; X. Zhang; T. Y. Man; M. Chan
81-87	An explicit carrier-based compact model for nanowire surrounding-gate MOSFET simulation	J. He; W. Bian; J. Zhang; J. Feng; X. Zhang; W. Wu; M. Chan
89-95	Another look at organic/metal (O/M) interfaces: correlation with experiment	P. M. Mitrasinovic
97-115	Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces	Graham B. Macpherson; Jason M. Reese

Volume 33, Issue 15 (2007)

1193-1198	The individual and mean activity coefficients of an electrolyte from the inverse GCMC simulation Research Article	S. Lamperski
1199-1212	Generation of initial molecular dynamics configurations in arbitrary geometries and in parallel	G. B. Macpherson; M. K. Borg; J. M. Reese
1213-1222	QSAR study of substituted 1-(2-naphthyl)-1H-pyrazole-5-carboxylamide factor Xa (fXa) inhibitors	X. Ma; L. Zhou
1223-1228	Examination of nanoflow in rectangular slits	W. Zhang; D. Xia
1229-1231	New software for finding transition states by probing accessible, or ergodic, regions	S. M. Woodley; A. M. Walker
1233-1236	Modification to Lees–Edwards periodic boundary condition for dissipative particle dynamics simulation with high dissipation rates	A. Chatterjee
1237-1246	An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method	J. D. Gale; A. L. Rohl
1247-1253	Monte Carlo simulation of the adsorption of C₂–C₇ linear alkanes in aluminophosphate AlPO₄-11	D. Zhang; Z. Liu; R. Xu
1255-1260	Molecular dynamics simulation of inorganic ions in PEO aqueous solution	Z. Tao; P. T. Cummings
1261-1266	Accurate computation of shear viscosity from equilibrium molecular dynamics simulations	D. Nevins; F. J. Spera
1267-1271	Homodesmotic reactions in helicene and phenacene molecules	U. Miranda; R. Salcedo

Volume 33, Issue 14 (2007)

1109-1117	Docking and 3-D QSAR studies of dual PDE4-PDE7 inhibitors	N. S. Kang; D. J. Jhon; J. H. Song; S. -E. Yoo
1119-1128	The possible formation of nano-clusters of succinic acid and maleic acid in tetrahydrofuran due to incomplete solvation	V. Madhurima; K. Sudheendran; K. C. James Raju
1129-1133	Anomalous pre-melting volume expansion in AgBr—ab initio approach	S. Matsunaga
1135-1141	Density functional and molecular dynamics simulations of local anesthetics in 0.9% NaCl solution	R. C. Bernardi; D. E. B. Gomes; A. S. Ito; A. T. Ota; P. G. Pascutti; C. Taft
1143-1154	Molecular dynamics simulation of human interleukin-4: comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability	M. Winger; H. Yu; C. Redfield; W. F. van Gunsteren
1155-1163	A molecular dynamics study of Na–dodecylsulfate/water liquid crystalline phase	A. H. Poghosyan; G. A. Yeghiazaryan; H. H. Gharabekyan; J. Koetz; A. A. Shahinyan
1165-1166	Deriving the distribution of N-particle kinetic energies in a classical system	R. J. Dimelow; A. J. Masters
1167-1172	Structural and dynamic properties of liquid alkali metals: molecular dynamics	F. Juan-Coloa; D. Osorio-González; P. Rosendo-Francisco; J. López-Lemus
1173-1185	Valence orbital response to conformers of n-butane	F. Wang; W. Pang
1187-1191	Can the second virial coefficient be a predictor for the critical temperature?	S. Zhou

Volume 33, Issue 13 (2007)

1023-1028	Comparison of simple perturbation-theory estimates for the liquid–solid and the liquid–vapor interfacial free energies of Lennard-Jones systems	C. Valeriani; Z. -J. Wang; D. Frenkel
1029-1032	Alternative scaling factor between Lennard-Jones and Exponential-6 potential energy functions	Teik-Cheng Lim
1033-1044	Parameterization of Coulomb interaction in three-dimensional periodic systems	G. Tóth; A. Vrabecz
1045-1056	Comparative modeling of the conformational stability of chymotrypsin inhibitor 2 protein mutants using amino acid sequence autocorrelation (AASA) and amino acid 3D autocorrelation (AA3DA) vectors and ensembles of Bayesian-regularized genetic neural networks	Michael Fernández; José Ignacio Abreu; Julio Caballero; Miguel Garriga; Leyden Fernández
1057-1059	Triglyceride reference database: large scale storage of 3D triglyceride conformers and web-based analysis tools	K. D. Dimakopoulos; D. G. Papageorgiou; I. N. Demetropoulos
1061-1070	Potential optimization for the calculation of shocked liquid nitromethane properties	N. Desbiens; E. Bourasseau; J. -B. Maillet
1071-1081	DNA Nano-Gears	Reza Mohammadzadegan; Mohammad Hossein Sheikhi
1083-1091	Micro-phase separation and configuration of ABC triblock copolymer in ultra-thin film by Monte Carlo simulation	X. Xiao; Y. Huang; H. Liu; Y. Hu
1093-1103	Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles	P. Ganster; M. Benoit; J. -M. Delaye; W. Kob
1105-1108	A molecular dynamics study of the pentacyclo-undecane (PCU) cage polypeptides of the type Ac-3Ala-Cage-3Ala-NHMe	K. Bisetty; H. G. Kruger; J. J. Perez

Volume 33, Issue 12 (2007)

1005-1016	Molecular dynamics simulation on the dissociation process of methane hydrates	L. Y. Ding; C. Y. Geng; Y. H. Zhao; H. Wen
1017-1022	Effect of frictional force on urea and thiourea during an intramembrane transport: an explicit solvent Langevin dynamics simulation method	Vikas; M. Sharma; S. Rajput
959-963	Molecular dynamics simulations of ion distribution in nanochannels	D. Xu; D. Li; Y. Leng; Y. Chen
965-973	Molecular dynamics simulation of the first stages of the cavitation process in amorphous polymers	B. Sixou
975-978	Theoretical analysis on the structure and properties of thiourea dioxide crystal	G. Y. Fang; L. n. Xu; X. H. Li; S. Wang; J. J. Lin; W. H. Zhu
979-988	Atomistic behavior analysis of Cu nanowire under uniaxial tension with maximum local stress method	Y. C. Lin; D. J. Pen
989-997	Influence of polymer structure on adsorption behavior at solid–liquid interface by Monte Carlo simulation	L. Sun; C. Peng; H. Liu; Y. Hu
999-1004	On the limits of fractal surface behaviour in silica. A virtual adsorbates simulation	L. G. Cota; P. Alonso-Reyes; P. de la Mora

Volume 33, Issue 11 (2007)

889-896	Classification of conformational stability of protein mutants from 2D graph representation of protein sequences using support vector machines	M. Fernández; J. Caballero; L. Fernández; J. I. Abreu; G. Acosta
897-904	The effect of reciprocal-space sampling and basis set quality on the calculated conductance of a molecular junction	R. C. Hoft; M. J. Ford; M. B. Cortie
905-917	The nanoindentation responses of nickel surfaces with different crystal orientations	S. -P. Ju; C. -T. Wang; C. -H. Chien; J. C. Huang; S. -R. Jian
919-924	Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes	S. Chaudhuri; J. T. Muckerman
925-938	On the properties of aqueous amide solutions through classical molecular dynamics simulations	S. Aparicio-Martínez; P. B. Balbuena
939-944	Thermal-stability and tensile properties of two single-walled Si–H nanotubes	H. Shen
945-952	Simulated dynamics of Ne@C₆₀ aggregates beyond dissociation	P. Tilton; B. Suchy; M. K. Balasubramanya; M. W. Roth
953-957	Evidence for a second contact value formula for the electric double layer	D. Henderson; L. B. Bhuiyan

Volume 33, Issue 9-10 (2007)

Recent Developments in Molecular Simulation

711-712	Guest editorial: Recent developments in molecular simulation	J. Delhommelle
713-731	Local diffusion models for stochastic reacting systems: estimation issues in equation-free numerics	C. P. Calderon
733-745	A lattice kinetic Monte Carlo study of void morphological evolution during silicon crystal growth	J. Dai; W. D. Seider; T. Sinno
747-758	Calculation of local and average pressure tensors in molecular simulations	H. Heinz
759-767	State point dependence of systematically coarse–grained potentials	Jayeeta Ghosh; Roland Faller
769-776	Effect of partial charge parameterization on the phase equilibria of dimethyl ether	M. B. H. Ketko; J. J. Potoff
777-785	Effective critical point location: application to thiophenes	J. Pérez-Pellitero; P. Ungerer; A. D. Mackie
787-797	Molecular modeling of key elastic properties for inhomogeneous lipid bilayers	E. R. May; A. Narang; D. I. Kopelevich
799-807	Binding modes of protegrin-1, a beta-strand antimicrobial peptide, in lipid bilayers	S. K. Kandasamy; R. G. Larson
809-819	Molecular dynamics simulations of three protegrin-type antimicrobial peptides: interplay between charges at the termini, β-sheet structure and amphiphilic interactions	D. S. Bolintineanu; A. A. Langham; H. T. Davis; Y. N. Kaznessis
821-837	Isotherm and heat of adsorption in porous solids with defective pores—adsorption of argon and nitrogen at 77 K in Saran activated carbon	D. D. Do; H. D. Do
839-841	Numerical evidence for a thermal driving force during adsorption of butane in silicalite	J. M. Simon; I. Inzoli; D. Bedeaux; S. Kjelstrup
843-850	A molecular simulation approach to the study of adsorption of hydrogen cyanide and methyl ethyl ketone in silicalite, mordenite and zeolite beta structures	R. R. Kotdawala; A. Ozgur Yazaydin; N. Kazantzis; R. W. Thompson
851-860	Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling	Ioannis G. Economou; Zoi A. Makrodimitri; Georgios M. Kontogeorgis; Amra Tihic
861-869	Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation	Y. Houndonougbo; K. Kuczera; B. Subramaniam; B. B. Laird
871-878	Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment	B. Jiang; N. J. Crawford; D. J. Keffer; B. J. Edwards; J. L. Adcock
879-887	Modeling elementary reactions in coke formation from first principles	V. Van Speybroeck; K. Hemelsoet; B. Minner; G. B. Marin; M. Waroquier

Volume 33, Issue 8 (2007)

613-621	A theory of electrical conductivity of non-equivalent molten salts	Shigeki Matsunaga; Takahiro Koishi; Shigeru Tamaki
623-628	Study of structural and thermodynamic properties of GaAs and InAs using Monte Carlo simulations	J. Adhikari; A. Kumar
629-638	QSAR modeling for thiolactomycin analogues using genetic algorithm optimized artificial neural networks	J. Liu; L. Zhou
639-647	Basic statistics and variational concepts behind the reverse Monte Carlo technique	F. L. B. da Silva; W. Olivares-Rivas; P. J. Colmenares
649-654	Ligand recognition by chloroperoxidase using molecular interaction fields and quantum chemistry calculations	J. C.-Basurto; J. Aburto; J. T.-Ferrara; E. Torres
655-666	Adsorption isotherms for dilute solutions via the mean force method	W. Billes; R. Tscheliessnig; L. Sobczak; M. Wendland; J. Fischer; J. Kolafa
667-676	FlexE ensemble docking approach to virtual screening for CDK2 inhibitors	J. Kim; J. G. Park; Y. Chong
677-683	Simulation of heat conduction in nanocomposite using energy-conserving dissipative particle dynamics	R. Qiao; P. He
685-688	Thermal expansion of ZnSe by molecular dynamics simulation	A. K. Balasubramanian; K. Ramachandran
689-702	Analysis of protegrin structure–activity relationships: the structural characteristics important for antimicrobial activity using smoothed amino acid sequence descriptors	M. Fernández; J. Caballero
703-709	A nonorthogonal tight-binding model for hydrocarbon molecules and nanostructures	J. Zhao; X. Guo; B. Wen

Volume 33, Issue 7 (2007)

Nanotech 2006

549	Guest editorial: Nanotech 2006
551-555	ONETEP: linear-scaling density-functional theory with plane-waves	A. A. Mostofi; P. D. Haynes; C. -K. Skylaris; M. C. Payne
557-561	Crystalline Magnetotunnel Junctions: Fe-mgo-fe, Fe-feomgo-fe And Fe-aumgoau-fe	M. Stilling; K. Stokbro; K. Flensberg
563-568	Computations of production yields for Ba@C₇₄ and Yb@C₇₄	Zdeněk Slanina; Filip Uhlík; Shyi-Long Lee; Ludwik Adamowicz; Shigeru Nagase
569-572	Molecular simulation of dendritic systems	R. J. Sadus
573-576	Molecular dynamics simulations of a single stranded (ss) DNA	S. Chatterjee; B. Gersten; S. Thakur; A. Burin
577-582	Protein folding with the adaptive tempering Monte Carlo method	Xiao Dong; Dmitri Klimov; Estela Blaisten-Barojas
583-587	Chaotic flows in microchannels: a lattice Boltzmann study	F. Varnik; D. Raabe
589-592	Numerical modeling of experimentally fabricated InAs/GaAs quantum rings	I. Filikhin; E. Deyneka; B. Vlahovic
593-597	Three-dimensional numerical simulation for anisotropic wet chemical etching process	J. -G. Lee; T. Won
599-603	Adaptive temperature estimation in 3D single-cell dielectrophoretic traps using the boundary element method	C. Rosales
605-611	Compact modeling of symmetrical double-gate MOSFETs including carrier confinement and short-channel effects	D. Munteanu; J. L. Autran; X. Loussier; S. Harrison; R. Cerutti

Volume 33, Issue 6 (2007)

463-473	Prediction of the stability of coiled coils using molecular dynamics simulations	H. Lee; R. G. Larson
475-485	Evaluating the stability of disulfide bridges in proteins: a torsional potential energy surface for diethyl disulfide	N. L. Haworth; J. E. Gready; R. A. George; M. A. Wouters
487-493	A computational H5N1 neuraminidase model and its binding to commercial drugs	P. Nimmanpipug; J. Jitonnom; C. Ngaojampa; S. Hannongbua; V. S. Lee
495-503	Binding mode analysis between membrane dipeptidase and its substrates	M. Kim; J. Kim; E. Jung; K. Choi; J. -M. Shin; S. -K. Kang; M. -K. Kim; Y. -J. Choi; S. -H. Choi
505-515	Excluded volume of hard cylinders of variable aspect ratio	N. Ibarra-Avalos; A. Gil-Villegas; A. Martinez Richa
517-530	QSAR study of oxazolidinone antibacterial agents using artificial neural networks	C. Zou; L. Zhou
531-540	Quantum chemical insight on vibration spectra of silica systems	V. D. Khavryuchenko; O. V. Khavryuchenko; V. V. Lisnyak
541-547	Monte Carlo simulation of the double layer at an electrode including the effect of a dielectric boundary	M. Alawneh; D. Henderson

Volume 33, Issue 4-5 (2007)

Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006

277	Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006 July 9th–14th, 2006	Clare MCCabe; Joseph T. Golab; Peter T. Cummings
279-286	Hierarchical and large-scale atomistic simulations for practical materials	S. Hyodo
287-304	Molecular simulation applied to fluid properties in the oil and gas industry	P. Ungerer; C. Nieto-Draghi; V. Lachet; A. Wender; A. di Lella; A. Boutin; B. Rousseau; A. H. Fuchs
305-325	Recent developments in the molecular modeling of diffusion in nanoporous materials	D. Dubbeldam; R. Q. Snurr
327-336	Computational modeling of catalytic reactivity	R. A. Van santen; W. K. Offermans; K. Malek; E. A. Pidko
337-342	Simulation of the hydration structure of glycyl-alanine	T. Liang; T. R. Walsh
343-351	An ab initio study of adsorption of alanine on the chiral calcitesurface	A. Asthagiri; R. M. Hazen
353-359	Quantum chemistry of adsorption and hydrogenation of DBT and carbazole on NiMoS using ZINDO/I method	A. Duan; J. Gao; C. Xu; D. Wang; Z. Zhao; T. Dou; K. H. Chung
361-368	RMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations	K. D. Smith; S. I. Stoliarov; M. R. Nyden; P. R. Westmoreland
369-377	Pore-scale modeling of non-isothermal reaction phenomena in digitally reconstructed porous catalyst	P. Kočí; F. Štěpánek; M. Kubíček; M. Marek
379-389	Interaction of liquid water with the rutile TiO₂ (110) surface	A. A. Skelton; T. R. Walsh
391-397	Atomistic simulations of the interaction between lipid bilayers and substrates	D. R. Heine; A. R. Rammohan; J. Balakrishnan
399-403	Molecular simulations of DNA transport in solution	C. M. Payne; X. Zhao; P. T. Cummings
405-415	Mesoscopic dynamics of complex vesicle formation: kinetic versus thermodynamic factors	G. J. A. Sevink; A. V. Zvelindovsky
417-420	Linkage between atomistic and mesoscale coarse-grained simulation	T. Kinjo; S. Hyodo
421-427	The effects of nanotube fillers on craze formation in simulated glassy polymers under tensile load	D. G. Richardson; C. F. Abrams
429-436	Ab initio simulations of the electrochemical activation of water	C. D. Taylor; M. J. Janik; M. Neurock; R. G. Kelly
437-448	Sensitivity to guest–host force fields in adsorption equilibrium of cyclic hydrocarbons in one-dimensional molecular sieve	S. M. P. Lucena; J. A. F. R. Pereira; Célio L. Cavalcante Jr.
449-457	Generation of thermodynamic data for organic liquid mixtures from molecular simulations	S. Christensen; G. H. Peters; F. Y. Hansen; J. P. O'connell; J. Abildskov
459-461	MD simulation of martensitic transformations in TiNi alloys with MEAM	H. Ishida; Y. Hiwatari

Volume 33, Issue 3 (2007)

189-229	Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications	B. D. Todd; Peter J. Daivis
231-237	Computational analyses of virtual proteolytic fragments generated by naphthalene 1,2-dioxygenase. In search of native-like conformation and function	V. Librando; A. Cambria; A. Alparone; D. Gullotto
239-244	Similarity of electroosmotic flows in nanochannels	M. Wang; J. Liu; S. Chen
245-251	Molecular dynamics simulation of atomic clusters in equilibrium with a vapour	M. Salonen; I. Napari; H. Vehkamäki
253-259	The effect of phosphorylation on the conformation of oligo-peptides with Ser–Pro motif: a molecular dynamics simulation	Z. -T. Zhu; Y. -M. Li; Y. -T. Guo; M. Sun; Y. -F. Zhao
261-268	Molecular dynamics simulation of polyelectrolyte with oppositely charged monomeric and dimeric surfactants	Y. Xu; J. Feng; H. Liu; Y. Hu; J. Jiang
269-276	Investigating lithium ion conductivity in amorphous solids containing [V₁₀O₂₈]^6- clusters by computer simulation	Lin-yin Wu; Jun-min Liao; Cheng-lung Chen

Volume 33, Issue 1-2 (2007)

Nosé Memorial

1-3	Guest Editorial: Nosé Memorial	Yuko Okamoto
5-12	Isothermal–isobaric first-principles molecular-dynamics: application to polymorphism in liquids and amorphous materials	T. Morishita
13-19	Nosé–Hoover nonequilibrium dynamics and statistical mechanics	Wm. G. Hoover
21-26	A thermostat for molecular dynamics of complex fluids	Michael P. Allen; Friederike Schmid
27-36	Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants	W. Shinoda; R. DeVane; M. L. Klein
37-45	The phase diagram of the step-function system by molecular simulations	Y. Kataoka; Y. Yamada
47-56	Generalized-ensemble algorithms for molecular dynamics simulations	Satoru G. Itoh; Hisashi Okumura; Yuko Okamoto
57-60	Charge localisation and hopping in DNA	M. Boero; F. L. Gervasio; M. Parrinello
61-64	Surface tension and strength in SPAM (smooth particle applied mechanics)	Carol G. Hoover; Wm. G. Hoover
65-69	Molecular dynamics simulations of structure-H hydrates formed with methane and 3,3-dimethylpentane or 2,2-dimethylpentane	T. Miyoshi; R. Ohmura; K. Yasuoka
71-75	The Nosé thermostat for the pattern formation dynamics	T. Teramoto
77-81	Ergodicity of the Nosé–Hoover method	H. Watanabe; Hiroto Kobayashi
83-89	A new generalized-ensemble algorithm: multicanonical–multioverlap algorithm	S. G. Itoh; Y. Okamoto
91-96	Multibaric–multithermal molecular dynamics simulation: generalized Nosé–Poincaré–Andersen method	Hisashi Okumura; Yuko Okamoto
97-102	Replica-exchange molecular dynamics simulation of diffracted X-ray tracking	Y. Kawashima; Y. C. Sasaki; Y. Sugita; T. Yoda; Y. Okamoto
103-107	DNA deformability and hydration studied by molecular dynamics simulation	Y. Yonetani; H. Kono; S. Fujii; A. Sarai; N. Go
109-113	Molecular dynamics simulation of time-irreversibility of stationary heat flux	Toshiki Mima; Kenji Yasuoka; Shuichi Nosé
115-119	Molecular dynamics simulation of micelle formation in amphiphilic solution	S. Fujiwara; T. Itoh; M. Hashimoto; Y. Tamura
121-126	Molecular dynamics simulation of sputtering process of hydrogen and graphene sheets	H. Nakamura; A. Ito

Volume 33, Issue 1-2 (2007)

Nosé Memorial

127-132	Structures of filled ice nanotubes inside carbon nanotubes	D. Takaiwa; K. Koga; H. Tanaka
133-138	Molecular dynamics—Monte Carlo hybrid simulation of thin film growth and void formation in electrodeposition process	Yasuaki Hiwatari; Yutaka Kaneko; Takashi Mikami; Katsuhiko Ohara; Fujio Asa
139-145	Molecular understanding of dynamical properties of the vapor/ethanol-aqueous-solution interface	Y. Andoh; K. Yasuoka
147-151	Statistical properties of granular gas under microgravity one-dimensional inelastic hard rod system	M. Isobe; A. Ochiai
153-158	Dielectric screening effects in molten AgI–AgBr system	S. Matsunaga; M. Saito; T. Koishi; S. Tamaki
159-164	GRcut: a modeling tool for nanoparticles including five-fold symmetries	H. Ogawa
165-169	Molecular dynamics calculations of solid C₆₀ under high pressure	Y. Kita; I. Okada
171-184	Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory	Motoyuki Shiga; Masanori Tachikawa
185-188	H / D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation	A. Hayashi; M. Shiga; M. Tachikawa

Volume 32, Issue 15 (2006)

1205	Guest editorial	Ian Snook; Ricardo L. Mancera
1207-1212	XPS and ab initio calculation of surface states of sulfide minerals: pyrite, chalcopyrite and molybdenite	G. U. Von Oertzen; S. L. Harmer; W. M. Skinner
1213-1217	Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube: an ab initio study	A. J. Du; S. C. Smith
1219-1225	Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory	M. J. Ford; R. C. Hoft; J. D. Gale
1227-1232	Monte Carlo simulation of damascene electroplating: effects of additives	Y. Kaneko; Y. Hiwatari; K. Ohara; F. Asa
1233-1239	The anticancer drug bleomycin investigated by density functional theory	A. Karawajczyk; F. Buda
1241-1247	Towards the engineering of enantioselective properties of supported platinum catalysts	A. Vargas; A. Baiker
1249-1253	A point-charge model for electrostatic potentials based on a local projection of multipole moments	A. T. B. Gilbert; P. M. W. Gill
1255-1260	Exploring the effects of different immersion environments on the growth of gold nanostructures	G. Grochola; I. Snook; D. Chui; S. P. Russo
1261-1270	Intramolecular proton transfer in adenine imino tautomers	S. Saha; F. Wang; M. J. Brunger
1271-1277	The importance of rare events in thin film deposition: a molecular dynamics study of tetrahedral amorphous carbon	N. A. Marks; M. F. Cover; C. Kocer
1279-1286	Molecular dynamics study of methane in water: diffusion and structure	J. Zhang; S. Piana; R. Freij-Ayoub; M. Rivero; S. K. Choi

Volume 32, Issue 14 (2006)

1123-1129	Quantum mechanics study on the selectivity of alkali metal cations by a novel fluorescent chemosensor	J. -W. Shen; T. Wu; Y. -G. Wang; Q. Wang
1131-1138	Docking and binding mode analysis of aryl diketoacids (ADK) at the active site of HCV RNA-dependent RNA polymerase	J. Kim; Y. Chong
1139-1154	Conformational analysis of stiff chiral polymers with end-constraints	J. S. Kim; G. S. Chirikjian
1155-1163	Comparison of NMR and MD N–H bond order parameters: example of HIV-1 protease	D. S. Kanibolotsky; O. S. Ivanova; V. V. Lisnyak
1165-1177	Statistical mechanics approach to inhomogeneous van der Waals fluids	Shiqi Zhou
1179-1185	Predictive modeling of self assembly of chromonics materials	S. Mohanty; S. -H. Chou; M. Brostrom; J. Aguilera
1187-1193	Computation of densities, bulk moduli and glass transition temperatures of vinylic polymers from atomistic simulation	N. Metatla; A. Soldera
1195-1203	Computational analysis of DNA photolyases using digital signal processing methods	E. Pirogova; V. Vojisavljevic; Q. Fang; I. Cosic

Volume 32, Issue 12-13 (2006)

933	Guest Editorial: DL_POLY–applications to molecular simulation II	W. Smith
935-943	A short description of DL_POLY	W. Smith; I. T. Todorov
945-952	Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project	M. T. Dove; L. A. Sullivan; A. M. Walker; R. P. Bruin; T. O. H. White; K. Trachenko; P. Murray-Rust; I. T. Todorov; R. P. Tyer; P. A. Couch; K. Kleese van Dam; W. Smith
953-961	Simulations of biomolecule unbinding from protein using DL_POLY	P. -L. Chau
963-969	Structural investigation of human wild-type Cu, Zn superoxide dismutase – a biomolecular case study using DL_POLY_3	C. W. Yong; W. Smith; R. W. Strange; S. S. Hasnain
971-984	Molecular simulation of solid–solid phase transitions	P. Bordat; A. Marbeuf; R. Brown
985-997	Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals	S. L. Price; S. Hamad; A. Torrisi; P. G. Karamertzanis; M. Leslie; C. R. A. Catlow
999-1015	Simulations of melting of polyatomic solids and nanoparticles	Saman Alavi; Donald L. Thompson
1017-1023	Computational polymer dynamics via DL_POLY	D. B. Adolf; S. N. Butler; P. M. Drew; S. Hotston; K. Karatasos
1025-1033	Using DL_POLY to study the sensitivity of liquid structure to potential parameters	R. M. Lynden-Bell; T. G. A. Youngs
1035-1043	The solvation of bromide anion in acetonitrile: a structural study based on the combination of theoretical calculations and X-ray absorption spectroscopy	R. Ayala; J. M. Martínez; R. R. Pappalardo; A. Muñoz-Páez; E. Sánchez Marcos
1045-1055	Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations	G. Malavasi; A. Pedone; M. C. Menziani
1057-1068	Slow dynamics in glass-forming materials	P. Bordat; A. Lerbret; M. Descamps; F. Affouard
1069-1077	Molecular dynamics simulation of energetic uranium recoil damage in zircon	R. Devanathan; L. R. Corrales; W. J. Weber; A. Chartier; C. Meis
1079-1093	Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials	P. Martin; D. Spagnoli; A. Marmier; S. C. Parker; D. C. Sayle; G. Watson
1095-1101	Simulation of the structure of organosilane film coatings	R. A. Hayes; G. W. Watson; D. J. Willock
1103-1112	Temperature dependence of the structure and electrostatics of Newton black Films: insights from computer simulations	F. Bresme; J. Faraudo
1113-1121	Applications of DL_POLY to modelling of mesoscopic particulate systems	J. A. Elliott; M. Benedict; M. Dutt

Volume 32, Issue 10-11 (2006)

773	Guest editorial: Nanobiology	B. M. Pettitt
775-790	Fast multipole methods for particle dynamics	J. Kurzak; B. M. Pettitt
791-801	Replica-exchange methods and predictions of helix configurations of membrane proteins	Hironori Kokubo; Yuko Okamoto
803-815	Simulating nanoscale functional motions of biomolecules	W. Wriggers; Z. Zhang; M. Shah; D. C. Sorensen
817-824	Hydration structure, thermodynamics, and functions of protein studied by the 3D-RISM theory	T. Imai; A. Kovalenko; F. Hirata
825-830	A novel hybrid simulation for study of multiscale phenomena	P. E. Krouskop; J. Garrison; P. C. Gedeon; J. D. Madura
831-838	Computational investigation of pressure profiles in lipid bilayers with embedded proteins	J. Gullingsrud; A. Babakhani; J. A. McCammon
839-848	Force field comparisons of the heat capacity of carbon nanotubes	C. Y. Guo; B. Montgomery Pettitt; L. T. Wheeler
849-855	Constant surface tension molecular dynamics simulations of lipid bilayers with trehalose	R. M. Venable; A. Skibinsky; R. W. Pastor
857-867	An atomistic analysis of incipient metal plasticity during tensile loading	R. S. McEntire; Y. -L. Shen
869-875	Prediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation	T. Kristóf; É. Csányi; G. Rutkai; L. Merényi
877-885	Depletion interaction in colloid/polymer mixtures: application of density functional theory	X. Chen; J. Cai; H. Liu; Y. Hu
887-899	Simulation study of methanol and ethanol adsorption on graphitized carbon black	G. R. Birkett; D. D. Do
901-929	A molecular mechanics investigation of the structures and energetics of two classes of Ru(II) complexes with applications in homogeneous catalysis	E. J. Palin; G. A. Grasa; C. R. A. Catlow
931	Erratum

Volume 32, Issue 9 (2006)

Electron transfer

677-693	Theoretical investigation of the electronic coupling element in bis-ruthenium porphyrin dimers	S. Pheasant; J. A. Kouzelos; H. Van Ryswyk; R. J. Cave
675-676	Guest editorial: Electron transfer	Spiros S. Skourtis; David N. Beratan
695-705	Charge transport along phenylenevinylene molecular wires	P. Prins; F. C. Grozema; L. D. A. Siebbeles
707-716	Charge dynamics through pi-stacked arrays of conjugated molecules: effect of dynamic disorder in different transport/transfer regimes	A. Troisi
717-725	Chemically driven electron tunnelling pumps	I. Goychuk
727-734	Temperature dependence of the inelastic electron tunneling	H. Nishioka; T. Yamato; T. Kakitani
735-750	Protein dynamics control of electron transfer in reaction centers from Rps. viridis	E. S. Medvedev; A. I. Kotelnikov; N. S. Goryachev; B. L. Psikha; J. M. Ortega; A. A. Stuchebrukhov
751-758	Conductance in Coulomb blockaded molecules—fingerprints of wave-particle duality?	B. Muralidharan; A. W. Ghosh; S. Datta
759-764	Effects of molecular motion on charge transfer/transport through DNA duplexes with and without base pair mismatch	E. B. Starikov; T. Fujita; H. Watanabe; Y. Sengoku; S. Tanaka; W. Wenzel
765-781	Theory of ultrafast photoinduced heterogeneous electron transfer	Luxia Wang; Frank Willig; Volkhard May

Volume 32, Issue 8 (2006)

595-600	Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption	R. C. Hoft; J. D. Gale; M. J. Ford
601-608	Molecular dynamics simulation of reorientation of polyethylene chains under a high magnetic field	M. S. Al-Haik; M. Y. Hussaini
609-621	Monte-Carlo simulations of strongly interacting dipolar fluids between two conducting walls	Sabine H. L. Klapp
623-631	Quantum mechanical study of the inclusion process of adamantanol isomers by l-tryptophan-modified-β-cyclodextrin	E. A. Castro; D. A. J. Barbiric; C. S. Nascimento; W. B. De Almeida; H. F. Dos Santos; E. Coscarello
633-642	Molecular simulation of self-assembly of hydrophilic functionalized aromatics in aqueous solutions	S. Mohanty
643-644	LysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimetics	V. A. Tatsis; A. Stavrakoudis; I. N. Demetropoulos
645-649	Molecular dynamics study of the thermal conductivity of nanoscale argon films	Q. -X. Liu; P. -X. Jiang; H. Xiang
651-656	Modeling the effects of particles, interstitials, vacancies and tip geometry on indentation-induced plasticity	S. Mukherjee; T. Khraishi; Y. -L. Shen
657-662	Simulating the vapour–liquid equilibria of 1,4-dioxane	A. O. Yazaydin; R. W. Thompson
663-666	Fully exohydrogenated Si₆₀ fullerene cage	L. Wang; D. Li; D. Yang
667-673	Differentiation of adenine non-planarity in valence molecular orbitals	M. T. Downton; F. Wang

Volume 32, Issue 7 (2006)

ATOMISTIC SIMULATIONS AND THEORY OF NANOPOROUS CARBONS AND NANOSTRUCTURES

485-486	Guest Editorial: Atomistic simulation and theory of nanoporous carbons and nanostructures	Roland J. -M. Pellenq
487-493	A grand canonical Monte-Carlo simulation study of water adsorption on a model soot particle	F. Moulin; S. Picaud; P. N. M. Hoang; L. Pártay; P. Jedlovszky
495-502	Adsorption equilibria of single gas and gas mixture on homogeneous surfaces: a unified approach based on statistical thermodynamics developments. Part I: single gas adsorption	Y. Belmabkhout; M. Frere; G. De Weireld
503-511	Adsorption equilibria of single gas and gas mixture on homogeneous surfaces: a unified approach based on statistical thermodynamics developments. Part II: extension to gas mixture adsorption	Y. Belmabkhout; M. Frere; G. De Weireld
513-522	Analysis of gas adsorption in Kureha active carbon based on the slit–pore model and Monte-Carlo simulations	M. B. Sweatman; N. Quirke; W. Zhu; F. Kapteijn
523-537	Simulation study of ammonia adsorption on graphitized carbon black	G. R. Birkett; D. D. Do
539-549	Effect of pore constriction on adsorption behaviour in nanoporous carbon slit pore: a computer simulation	A. Wongkoblap; D. D. Do
551-555	Testing the feasibility of using the density functional theory route for pore size distribution calculations of ordered microporous carbons	T. Roussel; J. Jagiello; R. J. -M. Pellenq; M. Thommes; C. Bichara
557-566	Adsorption and structure of argon in activated porous carbons	Benoit Coasne; Keith E. Gubbins; Francisco R. Hung; Surendra K. Jain
567-577	Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies	T. X. Nguyen; S. K. Bhatia; S. K. Jain; K. E. Gubbins
579-593	Virtual porous carbons: what they are and what they can be used for	M. J. Biggs; A. Buts

Volume 32, Issue 6 (2006)

419-426	Mixing of nanofluids: molecular dynamics simulations and modelling	J. S. Hansen; A. Lemarchand
427-435	A combined steepest descent and genetic algorithm (SD/GA) approach for the optimization of solvation parameters	Ting Liu; Lei Ye; Huajun Chen; Jingyuan Li; Zhaohui Wu; Ruhong Zhou
437-442	New version of Monte Carlo expanded ensemble method for precise calculations of free energy difference	S. V. Burov; P. N. Vorontsov-Velyaminov; E. M. Piotrovskaya
443-449	A molecular dynamics study on intermediate structures during transition from amorphous to crystalline state	F. A. Celik; S. Ozgen; A. K. Yildiz
451-455	Computer simulations of extractant primary amine N1923 and N1923 hydrochloride salt at water/chloroform interface	J. -X. Guo; S. -X. Sun; S. -L. Yuan; X. -K. Ran; G. Y. Xu
457-464	Thieno[3,4-f]isothianaphthene and its N-substitutes: a theoretical insight	W. Shen; M. Li; H. Huang; Y. Li; S. Wang
465-470	Pressure and thermal effects on elastic properties of single crystal from Monte-Carlo simulation	Z. -B. Wu; Q. -J. Xing
471-484	DRF90: a polarizable force field	M. Swart; P.Th. van Duijnen

Volume 32, Issue 5 (2006)

331-337	Ab initio and dielectric studies of succinic acid and maleic acid in 1,4-dioxane	V. Madhurima; K. Sudheendran; K. C. James Raju
339-343	A straw model simulating nanoindentation	S. Mukherjee; S. Murray; T. Khraishi; Y. -L. Shen
345-356	A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble	D. J. Keffer; C. Baig; P. Adhangale; B. J. Edwards
357-362	Dissipative particle dynamics simulation on the meso-scale structure of diblock copolymer under cylindrical confinement	J. -B. Xu; H. Wu; D. -Y. Lu; X. -F. He; Y. -H. Zhao; H. Wen
363-368	Molecular dynamics study of carbon nanotube oscillator on gold surface	J. W. Kang; O. K. Kwon; J. H. Lee; Q. Jiang; H. J. Hwang
369-374	Study on the hydrolysis mechanism of phosphodiesterase 4 using molecular dynamics simulations	N. S. Kang; C. H. Chae; S. -E. Yoo
375-383	Microphase separation of star-diblock copolymer melts studied by dissipative particle dynamics simulation	Y. Xu; J. Feng; H. Liu; Y. Hu
385-390	MD simulations of polymeric C₆₀ fullerene layers/chain under tension	H. Shen
391-399	Structure of Lennard–Jones fluid near large spherical particles: further test of the “universality” of adjustable parameter in perturbation density functional theory	F. Luo; A. Jamnik; Y. Su
401-408	The relationship between structure and electrochemical property of cyanoimino derivatives of squaric acid	Z. -M. Xue; C. -H. Chen
409-418	Thermodynamic analysis of micellization in PEO–PPO–PEO block copolymer solutions from the hydrogen bonding point of view	S. Chen; C. Guo; H. -Z. Liu; J. Wang; X. -F. Liang; L. Zheng; J. -H. Ma

Volume 32, Issue 3-4 (2006)

SPECIAL ISSUE: FRONTIERS OF MOLECULAR SIMULATION

173-174	Guest Editorial: Frontiers of Molecular Simulation	J. Delhommelle
175-184	Simulations of glasses: multiscale modeling and density of states Monte-Carlo simulations	J. Ghosh; B. Y. Wong; Q. Sun; F. R. Pon; R. Faller
185-189	Molecular simulation of the thermophysical properties of fluids: phase behaviour and transport properties	R. J. Sadus
191-192	Chemical engineers at the frontiers of computational biology	M. R. King
193-201	Effects of mutations on the C-terminus of protegrin-1: a molecular dynamics simulation study	A. A. Langham; Y. N. Kaznessis
203-209	Biological network analyses: computational genomics and systems approaches	S. P. Walton; Z. Li; C. Chan
211-218	The multiscale challenge for biomolecular systems: coarse-grained modeling	J. -W. Chu; S. Izveko; G. A. Voth
219-230	Molecular investigation of the interactions of trehalose with lipid bilayers of DPPC, DPPE and their mixture	S. Leekumjorn; A. K. Sum
231-249	Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems	Sandeep Patel; Charles L. Brooks III
251-268	Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes	W. Goddard III; B. Merinov; A. van Duin; T. Jacob; M. Blanco; V. Molinero; S. S. Jang; Y. H. Jang
269-278	Molecular studies of the structural properties of hydrogen gas in bulk water	D. Sabo; S. B. Rempe; J. A. Greathouse; M. G. Martin
279-290	An in-silico study of solvent effects on the Kolbe–Schmitt reaction using a DFT method	I. Stanescu; R. R. Gupta; L. E. K. Achenie
291-295	A molecular design approach to peptide drug stabilization	S. M. Thompson; S. Sinha; E. M. Topp; K. V. Camarda
297-303	Surface segregation phenomena in Pt–Pd nanoparticles: dependence on nanocluster size	G. E. Ramirez Caballero; P. B. Balbuena
305-314	Lattice kinetic Monte Carlo simulations of defect evolution in crystals at elevated temperature	J. Dai; W. D. Seider; T. Sinno
315-329	Efficient molecular simulations for environmentally benign processes	S. Ulas; U. M. Diwekar

Volume 32, Issue 2 (2006)

71-72	Guest Editorial: Industrial Applications of Molecular Simulation	M. Meunier
73-83	Molecular simulation study on sorption and diffusion processes in polymeric pervaporation membrane materials	C. Schepers; D. Hofmann
85-99	Thermodynamics of pyrope–majorite, Mg₃Al₂Si₃O₁₂–Mg₄Si₄O₁₂, solid solution from atomistic model calculations	V. L. Vinograd; B. Winkler; A. Putnis; H. Kroll; V. Milman; J. D. Gale; O. B. Fabrichnaya
101-108	Chemical mechanisms in hydrogen sulfide decomposition to hydrogen and sulfur	Mark A. Plummer; Scott W. Cowley
109-115	Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids	B. Derecskei; A. Derecskei-Kovacs
117-123	The conductor-like screening model for polymers and surfaces	B. Delley
125-134	Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models	N. Adams; J. Clauss; M. Meunier; U. S. Schubert
135-143	Towards an understanding of the behavior of silanes on glass: an atomistic simulation study of glass surfaces	S. Vyas; J. E. Dickinson; E. Armstrong-Poston
145-154	Molecular simulation of realistic membrane models of alkylated PEEK membranes	E. Tocci; P. Pullumbi
155-162	Comparative behavior of Pd and Ag deposition phenomenon on clean α-Al₂O₃ (001) surface—A first principle study	A. Chatterjee
163-172	Molecular modeling study of sulfonated SIBS triblock copolymers	Jan Andzelm; James Sloan; Eugene Napadensky; Steven Mcknight; David Rigby

Volume 32, Issue 1 (2006)

1-10	The simulation of imidazolium-based ionic liquids	P. A. Hunt
11-16	Molecular dynamics simulation of Henry's constant of argon, nitrogen, methane and oxygen in ethylene oxide	M. Krishnamurthy; S. Murad; J. D. Olson
17-27	A theoretical study of the interactions of water with gallic acid and a PEO/TGG complex	R. Gaudreault; T. G. M. van de Ven; M. A. Whitehead
29-34	On 3DD-curves of DNA sequences	Y. Zhang; B. Liao; K. Ding
35-44	Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling	J. L. Lowe; A. L. Rohl; J. D. Gale; P. G. Smith; G. M. Parkinson
45-50	Some physical properties of the Weeks–Chandler–Andersen fluid	D. M. Heyes; H. Okumura
51-57	Molecular dynamics simulations of polyampholyte solutions: osmotic coefficient	J. Feng; H. Liu; Y. Hu
59-64	Geometrical deformation and failure behavior of C₆₀ fullerene dimer under applied external electric field	H. Shen
65-70	Molecular parameter optimization using simulated annealing and evolutionary algorithm techniques in a quantum parametric method (CATIVIC)	M. Sánchez; L. S. Rodríguez; G. Larrazabal; L. Galean; N. Bello; F. Ruette

Volume 31, Issue 14-15 (2005)

963-969	Molecular dynamics simulations of valveless pumping in a closed microfluidic tube-system	J. S. Hansen; J. T. Ottesen; A. Lemarchand
971-977	Effect of surface roughness on slip flows in hydrophobic and hydrophilic microchannels by molecular dynamics simulation	S. C. Yang; L. B. Fang
979-986	The investigation of hydrocarbon cracking reaction energetics with composite energy methods	X. Zheng; P. Blowers
987-997	A molecular dynamics simulation of the structure and properties of a self assembled monolayer formed from an amphiphilic polymer on a water surface	D. Leith; D. A. Morton-Blake
999-1003	Influence of network topology on mechanical properties of network polymers	D. V. Pleshakov
1005-1017	Standards for molecular dynamics modelling and simulation of relaxation	A. Y. Kuksin; I. V. Morozov; G. E. Norman; V. V. Stegailov; I. A. Valuev
1019-1025	Temperature dependence of the generalized frequency distribution of water molecules: comparison of experiments and molecular dynamics simulations	Y. Lisichkin; L. Saharova; J. Marti; A. Novikov
1027-1033	Mesoscopic simulation study on the efficiency of surfactants adsorbed at the liquid/liquid interface	Y. Li; X. J. He; X. L. Cao; Y. H. Shao; Z. Q. Li; F. L. Dong
1035-1042	Vapor–liquid equilibria and thermophysical behavior of the SPC-HW model for heavy water	A. A. ChIalvo; J. Horita
1043-1049	Atomistic simulation of dislocation interactions in a model crystal subjected to shear	M. Popova; Y. -L. Shen; T. A. Khraishi
1051-1056	Studies on binding free energies and the binding mode by docking and MM-PBSA in gp41-ligand complex	J. J. Tan; R. Kong; W. Z. Chen; C. X. Wang
1057-1061	Molecular dynamics simulation of shell-symmetric Pd nanoclusters	Y. Pan; S. Huang; Z. Liu; W. Wang
1063-1071	On a seven-dimensional representation of RNA secondary structures	B. Liao; T. Wang; K. Ding
1073	Guest editorial	T. E. Simos; G. Psihoyios
1075-1081	Structural and spectroscopic study of 3,6-dibutanoic-1,2,4,5-tetroxane	J. M. Romero; M. I. Profeta; N. L. Jorge; M. E. Gómez-Vara; E. A. Castro; A. H. Jubert
1083-1094	Molecular simulations as a tool for selection of kinetic hydrate inhibitors	B. Kvamme; T. Kuznetsova; K. Aasoldsen
1095-1100	A P-stable exponentially-fitted method for the numerical integration of the Schrödinger equation	T. E. Simos
1101-1106	Hydrogen sites occupation in α-LaNi₄Al hydride	R. J. Zhang; Y. M. Wang; M. Q. Lu; D. M. Chen; K. Yang
1107	Erratum

Volume 31, Issue 13 (2005)

865	Guest editorial	D. M. Heyes
867-871	Auxetic strains—insight from iso-auxetic materials	R. Blumenfeld
883-887	Dynamic simulations of potentially auxetic liquid-crystalline polymers incorporating swivelling mesogens	P. Aldred; S. C. Moratti
889-896	Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised inorganic (zeolitic) host–guest system	A. Alderson; P. J. Davies; K. E. Evans; K. L. Alderson; J. N. Grima
897-905	Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised organic (polymeric honeycomb) host–guest system	A. Alderson; P. J. Davies; M. R. Williams; K. E. Evans; K. L. Alderson; J. N. Grima
907-913	Modelling of auxetic networked polymers built from calix[4]arene building blocks	J. N. Grima; J. J. Williams; R. Gatt; K. E. Evans
915-924	Empirical modelling using dummy atoms (EMUDA): an alternative approach for studying “auxetic” structures	J. N. Grima; R. Gatt; T. G. C. Bray; A. Alderson; K. E. Evans
925-935	On the potential of connected stars as auxetic systems	J. N. Grima; R. Gatt; A. Alderson; K. E. Evans
937-944	The role of particle softness in determining the value of Poisson's ratio for soft sphere solids	A. C. Brańka; D. M. Heyes
945-959	Mechanical, rheological and transport properties of soft particle fluids	D. M. Heyes; A. C. Brańka
961	3rd International Conference on the Foundations of Molecular Modeling and Simulation (FOMMS 2006), Semiahmoo Resort, Blaine, WA, USA, July 9–14, 2006 http://www.fomms.org

Volume 31, Issue 12 (2005)

795	Guest editorial	Gerhard Goldbeck-Wood
797-800	Spin polarization in GaAs/Al_0.24Ga_0.76As heterostructures	A. Ashok; R. Akis; D. Vasileska; D. K. Ferry
801-806	Computing fullerene encapsulation of non-metallic molecules: N₂@C₆₀ and NH₃@C₆₀	Z. Slanina; F. Uhlík; L. Adamowicz; S. Nagase
807-810	Model for compression of fullerenes and carbon nanotubes	P. Jindal; V. K. Jindal
811-815	Multiscale treatment of thin-film lubrication	Z. -B. Wu; D. J. Diestler; X. C. Zeng
817-824	Simple atomistic modeling of dominant B_mI_n clusters in boron diffusion	J. -H. Yoo; C. -O. Hwang; B. -J. Kim; T. Won
825-830	2D quantum mechanical device modeling and simulation: Centre-channel (CC) and double-gate (DG) MOSFET	K. -D. Kim; T. -Y. Won
831-837	Compact model of the quantum short-channel threshold voltage in symmetric Double-Gate MOSFET	D. Munteanu; J. L. Autran; S. Harrison; K. Nehari; O. Tintori; T. Skotnicki
839-843	Compact modeling of the threshold voltage in silicon nanowire MOSFET including 2D-quantum confinement effects	J. L. Autran; K. Nehari; D. Munteanu
845-850	A compact model to predict quantized sub-band energy levels and inversion layer centroids of MOSFETs with a parabolic potential well approximation	J. He; M. S. Chan; C. Hu; X. Zhang; Y. Y. Wang
851-857	Topography simulation for structural analysis using cell advancing method	J. -G. Lee; S. Yoon; T. Won
859-864	Electronic transport through a CNT-Pseudopeptide-CNT hybrid material	N. Bruque; R. R. Pandey; R. K. Lake; H. Wang; J. P. Lewis

Volume 31, Issue 11 (2005)

739-748	Modified Wolf electrostatic summation: Incorporating an empirical charge overlap	Y. Ma; S. H. Garofalini
749-757	A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations	Clifford W. Padgett; Donald W. Brenner
759-763	Connectivity effects for slit pores linked by a channel	V. V. Sizov; E. M. Piotrovskaya; E. N. Brodskaya
765-771	Design of a folding inhibitor of the HIV-1 protease	G. Tiana; R. A. Broglia; L. Sutto; D. Provasi
773-777	Accelerating all-atom protein folding simulations through reduced dihedral barriers	R. G. Endres
779-785	Electron states of semiconductor quantum ring with geometry and size variations	I. Filikhin; E. Deyneka; H. Melikyan; B. Vlahovic
787-793	Shear viscosity and thermal conductivity of quadrupolar real fluids from molecular simulation	G. A. Fernández; J. Vrabec; H. Hasse

Volume 31, Issue 10 (2005)

683-693	Free energy landscapes of two model peptides: α-helical and β-hairpin peptides explored with Brownian dynamics simulation	T. Ando; I. Yamato
695-703	Constructing a small strain potential for multi-scale modeling	A. Mallik; K. Runge; H. -P. Cheng; J. Dufty
705-713	New potential model for molecular dynamic simulation of liquid HF. I—Parameter optimization for charge equilibration method	E. Bourasseau; J. -B. Maillet; L. Mondelain; P. -M. Anglade
715-723	Analytical and numerical calculations of interatomic forces and stresses	X. W. Zhou
725-730	Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide	H. Higashi; Y. Iwai; K. Miyazaki; Y. Arai
731-738	Molecular dynamics simulations of polyampholytes inside a slit	J. Feng; H. Liu; Y. Hu

Volume 31, Issue 9 (2005)

American Institute of Chemical Engineers

613	Guest editorial	Karl Johnson
615-621	Application of compound models for estimating rate constants of hydrocarbon thermal cracking reactions: The neopentyl radical β-scission reaction	Xiaobo Zheng; Paul Blowers; Nianliu Zhang
623-636	ALLD: An object-oriented mesoscopic simulation program for polar biomolecules in hydrophobic chromatography or biomembranes	Kosta Makrodimitris; Erik J. Fernandez; Thomas B. Woolf; John P. O'connell
637-642	Metal nanocrystal-seeded synthesis of carbon nanotubes and nanofibers in a supercritical fluid	Doh C. Lee; Brian A. Korgel
643-649	Comparisons of diffusive and viscous contributions to transport coefficients of light gases in single-walled carbon nanotubes	Suresh K. Bhatia; Haibin Chen; David S. Sholl
651-659	Effects of surface heterogeneity on the adsorption of nitrogen on graphitized thermal carbon black	D. D. Do; H. D. Do
661-666	Adsorption of benzene from an aqueous solution	Rupert Tschliessnig; Werner Billes; Martin Wendland; Johann Fischer; Jiří Kolafa
667-681	Modelling gas mixture adsorption in active carbons	M. B. Sweatman; N. Quirke

Volume 31, Issue 8 (2005)

543-548	Molecular dynamics simulation of lipid bilayers with GROMOS96: Application of surface tension	I. Chandrasekhar; D. Bakowies; A. Glättli; P. Hünenberger; C. Pereira; W. F. van Gunsteren
549-553	Molecular dynamics simulation of aqueous solutions using interaction energy components: Application to the dielectric properties of the acetone–water system	S. Tolosa Arroyo; J. A. Sansón Martín; A. Hidalgo García
555-559	Molecular dynamics simulation of liquid water under the influence of an external electric field	S. Wei; C. Zhong; H. Su-Yi
561-565	An ultrathin carbon nanoribbon study as a component of nanoelectromechanical devices	J. W. Kang; H. J. Hwang
567-574	Flexible docking of DNA fragments and actinocin derivatives	K. V. Miroshnychenko; A. V. Shestopalova
575-584	2D Autocorrelation modeling of the activity of trihalobenzocycloheptapyridine analogues as farnesyl protein transferase inhibitors	M. Fernández; A. Tundidor-Camba; J. M. Caballero
585-595	Self-consistent tight binding model adapted for hydrocarbon systems	D. A. Areshkin; O. A. Shenderova; J. D. Schall; D. W. Brenner
597-604	Ligand-based virtual screening using binary kernel discrimination	Beining Chen; Robert F. Harrison; Jérôme Hert; Chido Mpanhanga; Peter Willett; David J. Wilton
605-612	An insight into the mechanism of the cellulose dyeing process, part 2: Simulation of aggregation, solvent and additive effects upon azo-linked aromatics and dyes	John D. Hamlin; Andrew Whiting

Volume 31, Issue 6-7 (2005)

Computational and Experimental Nanoscience

385-388	Editorial	Nick Quirke
389-391	Relation between two proposed fluctuation theorems	Denis J. Evans
393-398	Empirical molecular modelling of crystal growth modifiers	F. Jones; A. L. Rohl
399-403	Finite temperature properties for zinc nanoclusters	K. L. Wu; S. K. Lai; W. D. Lin
405-410	Engineering nanocrystals of silicon	John C. L. Cornish; Eman Mohamed; Reem Abdelaal
411-428	Cats, maps and nanoflows: some recent developments in nonequilibrium nanofluidics	B. D. Todd
429-433	Computer simulation of electrodeposition: hybrid of molecular dynamics and Monte Carlo	Yutaka Kaneko; Takashi Mikami; Yasuaki Hiwatari; Katsuhiko Ohara
435-448	Statistical mechanics of fluids adsorbed in wedges and at edges	J. R. Henderson
449-455	Theoretical study of adhesion between graphite, polyester and silica surfaces	David J. Henry; Christopher A. Lukey; Evan Evans; Irene Yarovsky
457-463	Local density profiles are coupled to solute size and attractive potential for nanoscopic hydrophobic solutes	N. Choudhury; B. Montgomery Pettitt
465-474	Quantum nature of adsorbed hydrogen on single-wall carbon nanohorns	H. Tanaka; J. Fan; H. Kanoh; M. Yudasaka; S. Iijima; K. Kaneko
475-481	DFT study of hydrogen adsorption on Al₁₃ clusters	Irene Yarovsky; Alexander Goldberg
483-488	An ab initio study of the reactions of CH₂X-X (X=Cl, Br, I) isopolyhalomethanes with nCH₃OH	Xufeng Lin; Cunyuan Zhao; David Lee Phillips
489-494	Nanofluidics: Molecularly thin lubricant layers under confinement	T. Becker; F. Mugele
495-504	Simulating nano-carbon materials	Ian Snook; Amanda Barnard; Salvy Russo; Ryan Springal; Jhan Srbinovsky
505-515	Scanning probe microscopy for silicon device fabrication	M. Y. Simmons; F. J. Ruess; K. E. J. Goh; T. Hallam; S. R. Schofield; L. Oberbeck; N. J. Curson; A. R. Hamilton; M. J. Butcher; R. G. Clark; T. C. G. Reusch
515-526	Computer simulations of two dimensional gold nanoparticle arrays: the influence of core geometry	Kafui Tay; Fernando Bresme
527-533	Size-dependent mobility of platinum cluster on a graphite surface	Jian Chen; Kwong-Yu Chan
535-542	Viscous drag forces in gas operated pressure balances	V. P. Sokhan; N. Quirke; J. Greenwood

Volume 31, Issue 5 (2005)

295	Guest Editorial: eMinerals: an e-science project for modelling the environment from the molecular level	N. H. de Leeuw; M. T. Dove
297-301	Grid computing and molecular simulations: the vision of the eMinerals project	M. T. Dove; N. H. de Leeuw
303-313	Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid	M. Calleja; R. Bruin; M. G. Tucker; M. T. Dove; R. Tyer; L. Blanshard; K. Kleese van Dam; R. J. Allan; C. Chapman; W. Emmerich; P. Wilson; J. Brodholt; A. Thandavan; V. N. Alexandrov
315-322	CML tools and information flow in atomic scale simulations	J. Wakelin; P. Murray-Rust; S. Tyrrell; Y. Zhang; H. S. Rzepa; A. García
323-328	Workflow issues in atomistic simulations	C. Chapman; J. Wakelin; E. Artacho; M. T. Dove; M. Calleja; R. Bruin; W. Emmerich
329-337	The eMinerals collaboratory: tools and experience	M. T. Dove; M. Calleja; R. Bruin; J. Wakelin; M. G. Tucker; G. J. Lewis; S. Mehmood Hasan; V. N. Alexandrov; M. Keegan; S. Ballard; R. P. Tyer; I. Todorov; P. B. Wilson; M. Alfredsson; G. D. Price; C. Chapman; W. Emmerich; S. A. Wells; A. Marmier; S. C. Parker; Z. Du
339-347	A computational study of the effect of Li–K solid solutions on the structures and stabilities of layered silicate materials—an application of the use of Condor pools in molecular simulation	Z. Du; N. H. de Leeuw; R. Grau-Crespo; P. B. Wilson; J. P. Brodholt; M. Calleja; M. T. Dove
349-354	Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO₄	J. M. Pruneda; L. Le Polles; I. Farnan; K. Trachenko; M. T. Dove; E. Artacho
355-359	Radiation damage in the bulk and at the surface	K. Trachenko; M. T. Dove; E. K. H. Salje; I. Todorov; W. Smith; M. Pruneda; E. Artacho
361-366	Two exchange-correlation functionals compared for first-principles liquid water	M. V. Fernández-Serra; G. Ferlat; E. Artacho
367-377	Structural and magnetic phase transitions in simple oxides using hybrid functionals	M. Alfredsson; J. P. Brodholt; P. B. Wilson; G. D. Price; F. Corà; M. Calleja; R. Bruin; L. J. Blanshard; R. P. Tyer
379-384	Ab-initio simulations of magnetic iron sulphides	S. Wells; D. Alfe; L. Blanchard; J. Brodholt; M. Calleja; R. Catlow; D. Price; R. Tyler; K. Wright
385-389	Self diffusion of argon in flexible, single wall, carbon nanotubes	A. Marmier; H. Spohr; D. J. Cooke; S. Kerisit; J. P. Brodholt; P. B. Wilson; S. C. Parker

Volume 31, Issue 4 (2005)

207-213	Molecular dynamics simulations of noble gases encapsulated in C₆₀ Fullerene	W. Even; J. Smith; M. W. Roth
215-221	Molecular models of unlike interactions in fluid mixtures	Jadran Vrabec; Jürgen Stoll; Hans Hasse
223-253	Temperature-and-density-scaling Monte Carlo: methodology and the canonical thermodynamics of Lennard-Jonesium	John P. Valleau
255-275	Temperature-and-density-scaling Monte Carlo: isothermal–isobaric thermodynamics of Lennard-Jonesium	John P. Valleau
277-282	Dissipative particle dynamics simulation of a gold nanoparticle system	Shen-ching-chi Juan; Chih-yu Hua; Cheng-lung Chen; Xiaoqiang Sun; Haitao Xi
283-288	Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations	J. David Schall; Clifford W. Padgett; Donald W. Brenner
289-293	A molecular dynamics simulation of hexagonal solid platinum nanowires	Q. H. Cheng; C. Lu; H. P. Lee

Volume 31, Issue 2-3 (2005)

69	Guest editorial	Gerhard Goldbeck-Wood
71-77	Gibbs energy-based treatment of metallofullerenes: Ca@C₇₂, Ca@C₇₄, Ca@C₈₂, and La@C₈₂	Zdeněk Slanina; Ludwik Adamowicz; Kaoru Kobayashi; Shigeru Nagase
79-93	Hybrid MD-Nernst Planck model of α-hemolysin conductance properties	Ioana Cozmuta; James T. O'Keeffe; Deepak Bose; Viktor Stolc
95-100	Impact-induced desorption of large molecular structures from graphitic substrates	R. P. Webb; K. J. Kirkby
101-105	Atomic-scale structure of nanocrystals by the atomic pair distribution function technique	V. Petkov
107-114	Calculations on cyclopyranoses as co-solvents of single-wall carbon nanotubes	Francisco Torrens
115-121	Orientation effects of elastic–plastic deformation at surfaces: nanoindentation of nickel single crystals	Oyeon Kum
123-133	Nanoscopic modeling of a carbon nanotube force-measuring biosensor	C. Roman; F. Ciontu; B. Courtois
135-141	The radial breathing mode of carbon nanotubes	M. J. Longhurst; N. Quirke
143-149	Nanotube–polymer composites: insights from Flory–Huggins theory and mesoscale simulations	Amitesh Maiti; James Wescott; Paul Kung
151-171	BioMOCA—a Boltzmann transport Monte Carlo model for ion channel simulation	T. A. van der Straaten; G. Kathawala; A. Trellakis; R. S. Eisenberg; U. Ravaioli
173-178	Characterization of a novel self-association of an alternating copolymer into nanotubes in solution	C. Malardier-Jugroot; T. G. M. van de Ven; M. A. Whitehead
179-183	An analytical subthreshold current model for ballistic quantum-wire double-gate MOS transistors	J. L. Autran; D. Munteanu; O. Tintori; E. Decarre; A. M. Ionescu
185-199	Multiscale simulation of flow-induced texture formation in polymer liquid crystals and carbonaceous mesophases	D. Grecov; L.R.P. De Andrade Lima; A. D. Rey
201-206	Kinetic structures in multi-phase liquid-crystalline composite materials	Susanta K. Das; Alejandro D. Rey

Volume 31, Issue 1 (2005)

1-10	An Effective Potential for Adsorption of Polar Molecules on Graphite	Xiongce Zhao; J. Karl Johnson
11-24	Interface Response Functions for Amorphous and Crystalline Si and the Implications for Explosive Crystallization	Erik J. Albenze; Paulette Clancy
25-32	Interatomic Potentials for Simulating MnO₂ Polymorphs	Sean D. Fleming; Jonathon R. Morton; Andrew L. Rohl; Chris B. Ward
33-43	Temperature-quench Molecular Dynamics Simulations for Fluid Phase Equilibria	F. Martínez-Veracoechea; E. A. Müller
45-56	Modeling Heterogeneous Mesoscopic Fluids in Irregular Geometries using Shared Memory Systems	Krzysztof Boryczko; Witold Dzwinel; David A. Yuen
57-66	Diffusivity of CH₄ In Model Silica Nanopores: Molecular Dynamics and Quasichemical Mean Field Theory	George K. Papadopoulos
67-68	Note: NAMD–LP: Filtering and Translating NAMD-generated Files	Eric T. Williams; Cheri M. Turman; Henry W. Strobel

Volume 30, Issue 13-15 (2004)

International Conference on Molecular Simulation, Tsukuba, 2004

817	Guest Editorial	Shuichi Nosé
819-826	Molecular Simulation for Nanotechnologies: Application to Industry	Yasuaki Hiwatari; Yutaka Kaneko; Hiroaki Ishida
827-830	Ion Solubility in Ice: Calculation of Potentially Favorable Positions of CI^- and Na⁺ Ions in the SPC/E Model of Ice 1 h	E. J. Smith; A. D. J. Haymet
831-834	Dynamics of Driven Systems from Newtonian to Athermal Limits	Daniel J. Lacks
835-839	Vibrational Relaxation Time of CN^- Ion in Water Studied by Mixed Quantum-classical Molecular Dynamics: Comparison with Fermi's Golden Rule and Influence Functional Theory	Masahiro Sato; Susumu Okazaki
841-846	Fluid–fluid Transition and Negative Expansion in 2 Step-function Molecules System by Statistical Mechanics	Yosuke Kataoka; Yuri Yamada
847-852	Multibaric–Multithermal Ensemble Simulation for Simple Liquids	Hisashi Okumura; Yuko Okamoto
853-859	Molecular Dynamics Simulation of a Rising Bubble	Mitsuhiro Matsumoto; Takahiro Matsuura
861-871	Local Behavior of Water Molecules on Brucite, Talc, and Halite Surfaces: A Molecular Dynamics Study	Hiroshi Sakuma; Taku Tsuchiya; Katsuyuki Kawamura; Kenshiro Otsuki
873-877	The Universality Concept as a Tool to Simplify Numerical Simulations	Robert Botet
879-885	Can such Long Time Steps Really be used in Dissipative Particle Dynamics Simulations?	BjØrn Hafskjold; Chee Chin Liew; Wataru Shinoda
887-893	A Procedure for Molecular Electronic State Calculation in Inhomogeneous Materials	Shi-Aki Hyodo
895-899	Monte Carlo Simulation of Thin Film Growth with Defect Formation: Application to Via Filling	Yutaka Kaneko; Yasuaki Hiwatari; Katsuhiko Ohara

Volume 30, Issue 13-15 (2004)

International Conference on Molecular Simulation, Tsukuba, 2004

901-906	Sorption Mechanism of Aromatic Molecules in the Interface between Liquid and Polymer Crystal	Yoshinori Tamai; Mitsuhiro Fukuda
907-910	What the Sawtooth In Situ Signal Implies about the Surface-reaction Mechanism for Alternate-supply OMVPE Growth of ZnSe	Keiji Hayashi; Takuo Kanayama; Noriyoshi Omote
911-915	Structure and Magnetism of Anion Iron Oxide Clusters	H. Shiroishi; T. Oda; I. Hamada; N. Fujima
917-921	Potential Energy Curves for the Isomerization of Protonated Schiff Base of Retinal on the Triplet State Surface	T. Iyama; H. Tachikawa
923-928	A Hybrid DFT Study on the Mechanism of the Electron Conductivity of Molecular Devices Composed of Metal and Carbonyl Compounds	Hiroshi Kawabata; Yoshitaka Matsui; Ken-ichi Nakayama; Masaaki Yokoyama; Hiroto Tachikawa
929-933	Structure and Electronic Properties of Metal Di-(4-thiophenyl)-porphyrin	Y. Kikuchi; R. V. Belosludov; H. Baba; A. A. Farajian; H. Mizuseki; Y. Kawazoe
935-939	The Pressure Dependence of Solid Boron	Akira Masago; Koun Shirai; Hiroshi Katayama-Yoshida
941-945	Supramolecule Structure for Amphiphilic Molecules by Dissipative Particle Dynamics Simulation	H. Nakamura
947-951	Molecular-dynamics Studies on Hydrogen Atoms in Nanostructured Graphite	A. Harada; F. Shimojo; K. Hoshino
953-961	Perturbed Molecular Dynamics for Calculating Thermal Conductivity of Zirconia	M. Yoshiya; A. Harada; M. Takeuchi; K. Matsunaga; H. Matsubara
963-971	Theoretical Study of the Monomer Reaction Mechanism on Phillips CrO_x/SiO₂ Catalyst Using Density Functional Theory (DFT) and Paired Interacting Orbitals (PIO) Methods	Boping Liu; Yuwei Fang; Minoru Terano
973-979	Mechanism of Molecular Diffusion in Ice Crystals	Tomoko Ikeda-Fukazawa; Katsuyuki Kawamura; Takeo Hondoh
981-986	Lattice Anomaly of MgB (h-BN) and Related Compounds under Various Compression Conditions	Kazuaki Kobayashi; Masao Arai
987-992	Order Formation Dynamics in the Early Stage of Melt Crystallization of Polymer Systems	Toshiaki Miura; Ryoichi Kishi; Akira Kaito; Masuhiro Mikami

Volume 30, Issue 11-12 (2004)

697	Guest Editorial	Keith E. Gubbins; Roland J. -M. Pellenq
699-748	Multi-scale Molecular Modeling of Chemical Reactivity	Erik E. Santiso; Keith E. Gubbins
749-754	Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations	Riccardo Spezia; Cédric Nicolas; François-Xavier Coudert; Pierre Archirel; Rodolphe Vuilleumier; Anne Boutin
755-763	Modeling of Proton Transfer in Polymer Electrolyte Membranes on Different Time and Length Scales	P. Commer; C. Hartnig; D. Seeliger; E. Spohr
765-771	First Principles Modeling of Dissociative Adsorption at Crystal Surfaces: Hydrogen on Pt(111)	J. Ludwig; D. G. Vlachos
773-780	Fluctuation-induced and Nonequilibrium-induced Bifurcations in a Thermochemical System	A. Lemarchand; B. Nowakowski
781-786	Chain versus Ring Structures of Selenium Confined in AlPO₄-5 Zeolite	Christophe Bichara; Roland J. -M. Pellenq
787-793	Blue Moon Approach to Rare Events	Giovanni Ciccotti; Mauro Ferrario
795-799	Activation Energies from Transition Path Sampling Simulations	Christoph Dellago; Peter G. Bolhuis
801-806	Force Field Modelling of Conformational Energies	Thomas D. Rasmussen; Frank Jensen
807-816	Effective Binding Force Calculation in Dimeric Proteins	Luca Maragliano; Mauro Ferrario; Giovanni Ciccotti

Volume 30, Issue 10 (2004)

631-648	Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H₂S-rich Gases	Philippe Ungerer; Aurélie Wender; Grégoire Demoulin; Émeric Bourasseau; Pascal Mougin
649-659	The Transport of an Ion through a Channel Formed by a Helical Electroactive Polymer	Robert O'Farrell; Sadhbh O'dwyer; D. A. Morton-Blake
661-667	Atomistic Simulations of Rare Gas Transport through Breathable Single-wall Nanotubes with Constrictions and Knees	M. W. Roth; J. Mesentseva
669-678	Molecular Dynamics Simulation Studies of the Limiting Conductances of CaCl₂ using Extended Simple Point Charge and Revised Polarizable Models	Song Hi Lee
679-690	Structures and Energetics of Platinum–Cobalt Bimetallic Clusters	Yu Hang Chui; Kwong-Yu Chan
691-696	QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants	E. A. Castro; F. Torrens; A. A. Toropov; I. V. Nesterov; O. M. Nabiev

Volume 30, Issue 9 (2004)

Molecular Simulation of Zeolites

559	Guest Editorial	Alain Fuchs
561-577	Rational, Hierarchical Parameterization of Complex Zeolite-guest Molecular Models	M. A. Snyder; D. G. Vlachos
579-585	Computational Study of Germanate Frameworks	Julien Dutour; Caroline Mellot-Draznieks; Gérard Férey
587-592	Static and Dynamic Properties of the Nonframework Cations in Na-Mordenites Zeolite	G. Maurin; R. G. Bell; P. Senet; S. Devautour-Vinot
593-599	Adsorption of Linear Alkanes in Zeolite Ferrierite from Molecular Simulations	Pierre Pascual; Anne Boutin; Philippe Ungerer; Bernard Tavitian; Alain H. Fuchs
601-606	A Thermodynamic Investigation of Selenium Confined in Silicalite Zeolite	Christophe Bichara; Jean-Yves Raty; Roland Pellenq
607-615	Water Adsorption and Acidity in Mn^II–HAlPO-34 Catalysts	Iman Saadoune; C. Richard; A. Catlow; Klaus Doll; Furio Corà
617-620	Self-diffusion ofn-alkanes in MFI type Zeolite using Molecular Dynamics Simulations with an Anisotropic United Atom (AUA) Forcefield	F. Leroy; B. Rousseau
621-629	Kinetics of Adsorption of n-butane on an Aggregate of Silicalite by Transient Non-equilibrium Molecular Dynamics	J. M. Simon; A. Decrette; J. B. Bellat; J. M. Salazar

Volume 30, Issue 8 (2004)

487-500	Inhibition of Ice Nucleus Growth in Water by Alanine Dipeptide	K. Iwasaki; Y. Hagiwara
501-506	Monte-Carlo Simulations of Centrifugal Gas Separation	Roger Cracknell; Michael Golombok
507-520	Solution Microstructure of Confined Fluids with Directional Interactions under the Influence of an External Field: Mean Field Considerations	J. S. Erickson; G. L. Aranovich; M. D. Donohue
521-528	Molecular Mobility in Poly(butyl methacrylate) and Poly(methyl methacrylate)	B. Sixou; C. Menissez
529-535	On the Relationship between Intramolecular Dynamics and the Density of States	Manel Canales; Gemma Sesé †
537-542	Molecular Dynamics Simulation of OH_- in Water	Mario G. Campo; J. Raul Grigera
543-547	Atomistic Simulations of Uniaxial Tensile Behaviors of Single-walled Carbon Nanotubes	P. Liu; Y. W. Zhang; H. P. Lee; C. Lu
549-558	The Extrapolation of Vapour–liquid Equilibrium Curves of Pure Fluids in Alternative Gibbs Ensemble Monte Carlo Implementations	László Merényi; Tamás Kristóf

Volume 30, Issue 7 (2004)

Foundations of Molecular Modelling and Simulation—FOMMS 2003 (Part II)

413-436	Optimal Site Charge Models for Molecular Electrostatic Potentials	Panagiotis G. Karamertzanis; Constantinos C. Pantelides
437-449	The Depletion Attraction between Pairs of Colloid Particles in Polymer Solution	Alberto Striolo; Coray M. Colina; Keith E. Gubbins; Nicola Elvassore; Leo Lue
451-457	Prediction of the Liquid Viscosities of Pure Components and Mixtures Using Neural Network and ASOG Group Contribution Methods	Akimitsu Murata; Katsumi Tochigi; Hiroshi Yamamoto
459-468	Development of a model for the Description of Intra-diffusion in Homogeneous Liquid Lennard–Jones Mixtures	Tatiana Merzliak; Andreas Pfennig
469-477	3D Visualization of Molecular Simulations in High-performance Parallel Computing Environments	Karsten Meier; Christopher Holzknecht; Stephan Kabelac; Stephan Olbrich; Karsten Chmielewski
479-486	Industrial Uses of Computational Models in the Development of Novel Nanosystems	Cristina U. Thomas; Gregg A. Caldwell; Sanat Mohanty; Tommie W. Kelley; DeNnis Vogel

Volume 30, Issue 6 (2004)

Foundations of Molecular Modelling and Simulation—FOMMS 2003 (Part I)

343-351	Molecular Simulation Study of the Vapor–Liquid Interfacial Behavior of a Dimer-forming Associating Fluid	Jayant K. Singh; David A. Kofke
353-359	Gibbs Ensemble Monte Carlo Simulation of LJ Fluid in Cylindrical Pore with Energetically Heterogeneous Surface	Tatsuhiko Miyata; Akira Endo; Takuji Yamamoto; Takao Ohmori; Takaji Akiya; Masaru Nakaiwa
361-366	Distillation Simulated on Molecular Level	Andreas Pfennig
367-378	Prediction of Solubilities of Complex Medium-sized Chemicals. II. Solutes in Mixed Solvents	J. Abildskov; J. P. O'Connell†
379-385	Influence of Gas–Solid Kinetic Energy Exchange Processes on Gas Effusion from Slitpores in Non-equilibrium Molecular Dynamics Simulations	Shin-ichi Furukawa; Akira Fukui; Yi Zhang; Tomoshige Nitta
387-396	Molecular Simulation of Adsorption Processes. 1. Isothermal Stirred-tank Adsorber	J. P. B. Mota; I. A. A. C. Esteves
397-406	Simulation of Ideal Crystal Superheating and Decay	G. E. Norman; V. V. Stegailov
407-412	MD Simulation of the Self-diffusion Coefficient and Dielectric Properties of Expanded Liquids—I. Methanol and Carbon Dioxide Mixtures	Tsutomu Aida; Hiroshi Inomata

Volume 30, Issue 5 (2004)

259-266	Electroosmotic Flow in Nanoscale Parallel-plate Channels: Molecular Simulation Study and Comparison with Classical Poisson–Boltzmann Theory	S. T. Cui; H. D. Cochran
267-272	Molecular Informatics: Quantifying Information Patterns in the Genetic Code	Dónall A. Mac Dónaill; Matthew Manktelow
273-279	"Nanostructures in Thin-film Epitaxy: Exploring and Exploiting Substrate-mediated Interactions"	Michael L. Merrick; Kristen A. Fichthorn
281-287	Formation of Transient Clusters on Nanoscopic Length Scales in a Simulated One-Component Supercooled Liquid	Y. Gebremichael; M. Vogel; S. C. Glotzer
289-300	Estimation of the Binding Energy in Random Poly(Butylene terephtalate-co-thiodiethylene terephtalate) Copolyesters/Clay Nanocomposites via Molecular Simulation	Maurizio Fermeglia; Marco Ferrone; Sabrina Pricl
301-311	Monte Carlo Simulations of Primitive Model (PM) Electrolytes in Non-Euclidean Geometries	Shabnam Hanassab; T. J. VanderNoot†
313-321	Adsorption Behavior of Polydisperse Polymeric Systems	Meitang Liu; Bozhong Mu; Honglai Liu; Ying Hu
323-331	Simulating Dehydration: A Novel Hybrid Molecular Dynamics Method	D. O'Connor; P. Barnes; C. R. A. Catlow
333-340	Comparison of Generalised Born/Surface Area with Periodic Boundary Simulations to Study Protein Unfolding	A. G. Purkiss; J. T. Macdonald; J. M. Goodfellow; C. Slingsby

Volume 30, Issue 4 (2004)

189	Guest Editorial	Gerhard Goldbeck-Wood
191-198	Electromechanical and Chemical Sensing at the Nanoscale: Molecular Modeling Applications	Amitesh Maiti
199-203	Electron Field Emission from Carbon Nanotubes: Modeling and Simulations	A. Buldum; J. P. Lu†
205-216	Water–Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models	Richard L. Jaffe; Pedro Gonnet; Thomas Werder; Jens H. Walther; Petros Koumoutsakos
217-224	Interfacial Friction and Collective Diffusion in Nanopores	V. P. Sokhan; N. Quirke
225-238	Computational Soft Nanotechnology with Mesodyn	J. G. E. M. Fraaije; A. V. Zvelindovsky; G. J. A. Sevink
239-247	Mesoscale Simulation and cryo-TEM of Nanoscale Drug Delivery Systems	Yeng-Ming Lam; Gerhard Goldbeck-Wood; Chris Boothroyd
249-257	Predicting the Mechanical and Electrical Properties of Nanocomposites Formed from Polymer Blends and Nanorods	Gavin A. Buxton; Anna C. Balazs

Volume 30, Issue 2-3 (2004)

Yangtze Conference on Fluids and Interfaces(Part Three of Three)

71-73	GUEST EDITORIAL
75-80	Calcium Block of Sodium Current in a Model Calcium Channel: Cylindrical Atomistic Pore with Glutamate Side Chains	Yan Yang; Douglas Henderson; David D. Busath
81-87	Ion Transport in Simple Nanopores	Kwong-Yu Chan; Yuk W ai Tang; István Szalai†
89-96	Monte Carlo Simulation Study of a System with a Dielectric Boundary: Application to Calcium Channel Selectivity	Dezső Boda; Tibor Varga; Douglas Henderson; David D. Busath; Wolfgang Nonner; Dirk Gillespie; Bob Eisenberg
97-106	Interfaces in Molecular Docking	Julie C. Mitchell; Sharokina Shahbaz; Lynn F. Ten Eyck
107-115	Molecular Dynamics Simulations of Proton Transfer in a Model Nafion Pore	E. Spohr
117-120	Facilitated Transport of Lipophilic Toxins Through Polysulfone Membrane using Albumin as a Carrier	Wei Shi; Fengbao Zhang; Guoliang Zhang; Liqin Jiang; Shulan Wang; Hui Xu
121-129	A Non-Watson–Crick Motif of Base-pairing on Surfaces for Untethered Oligonucleotides	Ka-Yiu Wong; Arnold Vainrub; Tom Powdrill; Michael Hogan; B. Montgomery Pettitt
131-135	The Ice/Water Interface: Density–Temperature Phase Diagram for the SPC/E Model of Liquid Water	Taras Bryk; A. D. J. Haymet
137-141	Monte Carlo and Density Functional Theory Study of the Electrical Double Layer: The Dependence of the Charge/Voltage Relation on the Diameter of the Ions	Dezsö Boda; Douglas Henderson; Peter Plaschko‡; W. Ronald Fawcett¶
143-147	Density Functional Theory of Square-well Chain Mixtures Near Solid Surface	Shuling Zhang; Jun Cai; Honglai Liu; Ying Hu
149-152	Particle Size Dependence for Effective Charge Density of Ionic Colloids	Junpei Yamanaka; Satoshi Hibi; Satoru Ikeda; Masakastu Yonese
153-158	Dynamic Light Scattering Studies in Silica/Ethylene Glycol Charged Colloidal System	B. V. R. Tata; P. S. Mohanty; J. Yamanaka; T. Kawakami
159-166	Non-equilibrium Transport in and on Condensed Matters: Effects of Lattice Vibration and Deterministic Chaos	Dmitry I. Kopelevich; Hsueh-Chia Chang
167-172	Rupture Analysis of the Corneal Mucus Layer of the Tear Film	Yong Liang Zhang; Omar K. Matar; Richard V. Craster
173-178	A Density Functional Theory Study of the Reactions of Dichlorocarbene and Isodichloromethane with H₂O	Yun-Liang Li; Peng Zuo; David Lee Phillips
179-182	Molecular Dynamics Simulations of Nucleation	S. Toxvaerd
183-188	Heat Transfer of Premelted Ice in Micro- and Nanometer-sized Powders	Nanxia Rao; Da-Ming Zhu

Volume 30, Issue 1 (2004)

1-8	A Monte Carlo Study of Surface Reconstruction in (100) and (111) Diamond Surfaces and Nanodiamond	A. S. Barnard; P. Bath†; S. P. Russo; I. K. Snook¶
9-15	A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation	XiuJung Wang; LiHong Hu; LaiHo Wong; GuanHua Chen
17-22	Growth of Amorphous Silicon: Low Energy Molecular Dynamics Simulation of Atomic Bombardment	K. Kohary; S. Kugler
23-28	Simulating Fluid–Solid Equilibrium with the Gibbs Ensemble	M. B. Sweatman; N. Quirke
29-35	Molecular Dynamics Simulations of Single-wall GaN Nanotubes	Jeong Won Kang; Ho Jung Hwang
37-44	Molecular Dynamics Simulation Studies of the Limiting Conductances of MgCl₂ and CaCl₂ in Supercritical Water Using SPC/E Model for Water	Geun Hoi Goo; Gihong Sung; Song Hi Lee
45-61	ISIM: A Program for Grand Canonical Monte Carlo Simulations of the Ionic Environment of Biomolecules	Andreas Vitalis; Nathan A. Baker; J. Andrew McCammon‡
63-70	The Dot and Line Method: A Long Range Correction to Coulomb Interaction in a Cylindrical Pore	Yuk Wai Tang; Kwong Yu Chan

Volume 29, Issue 12 (2003)

Yangtze Conference on Fluids and Interfaces (Part Two of Three)

717-719	GUEST EDITORIAL
721-726	Quasi One-dimensional Non-passing Self-diffusion	K. K. Mon; J. K. Percus; J. Yan
727-733	Self-consistent Ornstein–Zernike Approach to Polymer Fluids	J. S. HØye; C. -L. Lee; G. Stell
735-742	Recent Advances in the Use of MSA Approach to Electrolyte and Charged Colloid Solutions	Yi-Gui Li; Zhi-Ping Liu; Yang-Zheng Lin; Jiu-Fang Lu
743-748	Molecular Thermodynamics of Size Asymmetrical Charged Hard-dumbbell Fluids	Yuan Qin; Kai Zhao; Honglai Liu; Ying Hu
749-754	Calculation of Solid Solubility of Complex Molecules in Supercritical Carbon Dioxide using a Solution Model Approach	Jaw-Shin Cheng; Muoi Tang; Yan-Ping Chen
755-760	Computer Simulations of a Monolayer of Like-charged Particles Condensed on an Oppositely-charged Flat Area	Eckhard Spohr; Andrij Trokhymchuk; Eugen Sovyak; Douglas Henderson; Darsh T. Wasan
761-766	A Bridge between the Microscopic Interaction Potentials in a Fluid and Effective Long-wavelength Hamiltonians	L. Reatto; A. Orlandi; A. Parola
767-772	Hydration and Association of Alkaline Earth Metal Chloride Aqueous Solution under Supercritical Condition	Yu Zhu; Xiaohua Lu; Hao Ding; Yanru Wang
773-776	Renormalization Group Theory Applied for Fluids and Mixtures up to Critical Region	Jian-Guo Mi; Jian Chen; Guang-Hua Gao
777-785	Molecular Dynamics Simulation of the Liquid–liquid Interface for Immiscible and Partially Miscible Mixtures	Huabing Wang; Eric Carlson; Douglas Henderson; Richard L. Rowley
787-790	Polylysine-immobilized Affinity Nylon Membrane used for Bilirubin Adsorption	Wei Shi; Fengbao Zhang; Guoliang Zhang; Liqin Jiang; Yongjiang Zhao; Shulan Wang
791-796	A Study of the Stability of Emulsion with Mixed Surfactants using Electrolytic Conductivity	Pan Haihua; Li Haoran; Liu Dixia; Han Shijun
797-801	Monte Carlo Simulation of the Interfacial Property of Surfactant–Cosurfactant–Oil–Water Systems	Pan Haihua; Li Haoran; Liu Dixia; Han Shijun
803-808	Association Behavior of PEO–PPO–PEO Block Copolymers in Water or Organic Solvent Observed by FTIR Spectroscopy	Yan-Lei Su; Hui-Zhou Liu; Chen Guo; Jing Wang
809-815	Study on Surface Tension for Non-polar and Associating Fluids Based on Density Functional Theory	Jiu-Fang Lu; Dong Fu; Jin-Chen Liu; Yi-Gui Li
817-827	Interfacial Tension Behaviour of Water/Hydrocarbon Liquid–Liquid Interfaces: A Molecular Dynamics Simulation	M. Natália D.S.Cordeiro

Volume 29, Issue 10-11 (2003)

Yangtze Conference on Fluids and Interfaces (Part One of Three)

589-591	GUEST EDITORIAL
611-618	Observation of Liquid-to-Glass and Glass-to-Glass Transitions in L64/D²O Triblock Copolymer Micellar System	Sow-Hsin Chen; Wei-Ren Chen; Francesco Mallamace
619-626	Formation of Quasi Two-dimensional Bilayer Ice in Hydrophobic Slits: A Possible Candidate for Ice XIII?	J. Bai; X. C. Zeng; K. Koga; H. Tanaka
627-642	A Thermodynamic-scaling Study of Gibbs-ensemble Monte Carlo	John P. Valleau
643-647	The Extent of Anisotropic Interactions Between Protein Molecules in Electrolyte Solutions	Xueyu Song
649-654	Dynamic Monte Carlo Simulation of Polymers: Cooperative Move Algorithm	Yuan Qin; Hong-Lai Liu; Ying Hu
655-660	Amphiphilic Block Copolymer Micelles with Hydrophobically Modified Shells	Karel Jelínek; Filip Uhlík; Zuzana Limpouchová; Pavel Matějíček; Jana Humpolíčková; Karel Procházka; Zdeněk Tuzar; Milena Špírková; Martin Hof
661-665	Gold Nanoparticles Surface-confined by Hybrid Self-Assembled Monolayers of Dendrimer and Dodecanethiol	Abhijit Manna; Toyoko Imae; Keigo Aoi; Midori Okazaki
667-670	Effect of Catalyst Preparation on Carbon Nanotube Growth	Jian-Guo Wang; Chang-Jun Liu; Yue-Ping Zhang; Xin-Li Zhu; Kai-Lu Yu; Jijun Zou
671-676	Deformation and Fracture of a SiO² Nanorod	Ting Zhu; Ju Li; Sidney Yip; Rodney J. Bartlett; S. B. Trickey; Nora H. de Leeuw
677-684	Diffusivities of Ar and Ne in Carbon Nanotubes	David M. Ackerman; Anastasios I. Skoulidas; David S. Sholl; J. Karl Johnson
685-695	The Interaction of Fluids with Nanomaterials: Contact Angles at Nanopatterned Interfaces	M. Schneemilch; N. Quirke
697-709	Molecular Simulations of Knudsen Wall-slip: Effect of Wall Morphology	Gaurav Arya; Hsueh-Chia Chang; Edward J. Maginn
711-716	Two Dimensional Auto-organized Nanostructure Formation of Hyaluronate on Bovine Serum Albumin Monolayer and its Surface Properties	Shouhong Xu; Shizuko Sato; Isamu Miyata; Junpei Yamanaka; Masakatsu Yonese

Volume 29, Issue 9 (2003)

527-533	Spherical Boundary Conditions: A Finite and System Size Independent Geometry for Simulations of Electrolytic Liquids	Shabnam Hanassab; T. J. VanderNoot
535-547	A Molecular Dynamics Investigation of Compressed Aqueous Alkanoate Monolayers	Ciara Bergin; D. A. Morton-Blake
549-554	Further Validation of a Set of Quadrupolar Potential Models for Ethylene and Propylene from the Prediction of some Binary Mixture Vapor-Liquid Equilibria by Gibbs-ensemble Molecular Simulation	Javier Carrero-Mantilla; Mario Llano-Restrepo
555-575	Full-strand Minimization of Single and Double Stranded B-DNA Using Monte-Carlo Annealing	Konstantinos Sfyrakis; Astero Provata; David C. Povey; Brendan J. Howlin
577-588	A Tight-binding Molecular Dynamics Study of the Dissociation of Boron Clusters in c-Si	Chin-Lung Kuo; Weiwei Luo; Paulette Clancy

Volume 29, Issue 8 (2003)

471-478	Multiple Time Step Brownian Dynamics for Long Time Simulation of Biomolecules	Tadashi Ando; Toshiyuki Meguro; Ichiro Yamato
479-487	Influence of Simulation Details on Thermodynamic and Transport Properties in Molecular Dynamics of Fully Flexible Molecular Models	Peter A. Gordon
489-494	The Role of Excess Water in Acidic Sol-Gel Polymerization of Tetraethoxysilane(TEOS) Using Molecular Dynamics Simulation	Ki-Wan Jang; Su-Il Pyun; Mu-Shik Jhon
495-508	Modeling Confined Fluids: An NhPT Molecular Dynamics Method	Jee-Ching Wang; Saroja Saroja
509-518	Molecular Dynamics Simulation of Hexamine and Suberic Acid	Yuansheng Pan; David Brown; Gervais Chapuis
519-525	Classical Molecular Dynamics Simulation of Kappa Squared Factor in Resonance Energy Transfer for Linear Dipole Models	S. Calero; S. Lago; B. Garzón

Volume 29, Issue 6-7 (2003)

343-344	Guest Editorial	E. Muller
345-356	Properties of Confined Square-well Fluids using the Gibbs Ensemble Simulation Technique	Luis Alberto del Pino; Ana Laura Benavides; Alejandro Gil-Villegas
357-362	Energy Nonequipartition in a Sheared Granular Mixture	José María Montanero; Vicente Garzó
363-371	Theory and Computer Simulation of the First- and Second-order Perturbative Contributions to the Free Energy of Square-well Fluids	J. Largo; J. R. Solana
373-384	Molecular Dynamics Simulation of Collective Motions in Binary Liquids	N. Anento; J. A. Padró; O. Alcaraz; J. Trullàs
385-391	Wetting of Planar Surfaces by a Gay-Berne Liquid Crystal	Erich A. Müller; Inmaculada Rodríguez-Ponce†; Abdelkrim Oualid; José M. Romero-Enrique; Luis F. Rull
393-404	Influence of Polydispersity and Thermal Exchange on the Flocculation Rate of O/W Emulsions	German Urbina-Villalba; Máximo García-Sucre; Jhoan Toro Mendoza
405-412	Thermal Properties of Supercritical Carbon Dioxide by Monte Carlo Simulations	C. M. Colina; C. G. Olivera-Fuentes; F. R. Siperstein; M. Lísal; K. E. Gubbins
413-416	Test Study on the Excitation Spectrum of the CO⃛Ar van der Waals Molecule	Mary C. Salazar; José L. Paz; Antonio J. Hernández
417-425	Simulation of Chain-length Partitioning in a Microfabricated Channel via Entropic Trapping	Zhong Chen; Fernando A. Escobedo
427-435	Molecular Dynamics Simulations for Metallic Nanosystems	A. Hasmy; P. A. Serena; E. Medina
437-441	A Monte Carlo Study of the Relative Stability of Protein Helical Forms	M. C. Gordillo; S. Lago
443-449	Simulation of Suspensions in Constricted Geometries by Dissipative Particle Dynamics	J. R. Darias; M. Quiroga; E. Medina; P. J. Colmenares; R. Paredes
451-461	Molecular Simulation and the Aggregation of the Heavy Fractions in Crude Oils	Juan Murgich
463-470	Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations	Josep C. Pàmies; Clare McCabe; Peter T. Cummings; Lourdes F. Vega

Volume 29, Issue 5 (2003)

291-341

The General Utility Lattice Program (GULP)

Julian D. Gale; Andrew L. Rohl

Volume 29, Issue 4 (2003)

235-248	Molecular Dynamics Simulation for the Mixture of Water and an Ice Nucleus	T. Yokoyama; Y. Hagiwara
249-254	Determination of Amino Acid Pairs Sensitive to Variants in Human Bruton's Tyrosine Kinase by means of a Random Approach	Guang Wu; Shaomin Yan
255-257	Derivation of the Formula to Calculate the Chemical Potential Difference for the Components Involved in Identity Exchange Moves in Gibbs Ensemble Simulation of Mixtures	Javier Carrero-Mantilla; Mario Llano-Restrepo
259-268	Bonding and Stability of Hybrid Diamond/Nanotube Structures	O. A. Shenderova; D. Areshkin; D. W. Brenner
269-286	Convergence Acceleration Scheme for Self-consistent Orthogonal-basis-set Electronic Structure Methods	D. A. Areshkin; O. A. Shenderova; J. D. Schall; D. W. Brenner
287-290	Ion Pairing in Confined Electrolytes	D. Nicholson; N. Quirke

Volume 29, Issue 3 (2003)

167-175	Diffusion in Random Structures in the Critical Region	S. De; Y. Shapir; E. H. Chimowitz
177-186	An Iterative Variable-timestep Algorithm for Molecular Dynamics Simulations	Steven J. Stuart; Jacob M. Hicks; Michael T. Mury
187-199	The Effect of the Initial Guess Generator on Molecular Mechanics Calculations	O. García Pascua; O. Ahumada; M. Laso; M. Müller
201-209	Elastic Properties of Zinc-blende G a N, A l N and I n N from Molecular Dynamics	F. Benkabou; M. Certier; H. Aourag
211-221	Molecular Dynamics Simulation of Limiting Conductance for Li + Ion in Supercritical Water using Polarizable Models	Song Hi Lee
223-229	On Molecular Dynamics Algorithms	Marek Litniewski
231-233	Effect of Water Concentration on Sol Formation in Synthesis of Organic/Inorganic Hybrid Materials	Han Chun Lay; Irene Yarovsky

Volume 29, Issue 2 (2003)

77-82	Short Range United Atom Potentials for Alkanes: Decane and Nonane	S. Supple; N. Quirke
83-89	A Study of the Hydrogen-bonded Network Around the Left-handed and Right-handed DNA in an Ionic Solution	Nam Sook Kang; Kyung Tai No; Mu Shik Jhon
91-100	Phase Coexistence Curves for Off-lattice Polymer-Solvent Mixtures: Gibbs-Duhem Integration Simulations	John K. Brennan; William G. Madden
101-109	Molecular-level Calculation Scheme for Pressure in Inhomogeneous Systems of Flat and Spherical Layers	Tamio Ikeshoji; BjØrn Hafskjold; Hilde Furuholt
111-121	Molecular Dynamics Simulation of the Human Apo-dihydrofolate Reductase: An Investigation of an Unstable Enzyme	Pornthep Sompornpisut; Atchara Wijitkosoom; Vudhichai Parasuk; Worachart Sirawaraporn
123-138	Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules	Urs Stocker; Daniel Juchli; Wilfred F. van Gunsteren
139-157	Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo Simulation and Multicomponent Solution Model	Martin LÍsal; Carol K. Hall; Keith E. Gubbins; Athanassios Z. Panagiotopoulos
159-166	A Problem if Binary Molecular Substructural Variables are Used in Simulation Experiments	Peter P. Mager

Volume 29, Issue 1 (2003)

1-11	Molecular Dynamics Simulations of the Goethite-water Interface	Robert M. Shroll; T. P. Straatsma
13-21	Microstructure of Water At the Level of Three-particle Correlation Functions As Predicted by Classical Intermolecular Models	Csaba Peltz; András Baranyai; Ariel A. Chialvo; Peter T. Cummings
23-28	Boolean Scheme for Programming Trial Moves That Involve Molecule Insertion and Removal in Monte Carlo Simulation	Javier Carrero-Mantilla; Mario Llano-Restrepo
29-46	Object-oriented Programming Paradigms for Molecular Modeling	Amit Gupta; Shaji Chempath; Martin J. Sanborn; Louis A. Clark; Randall Q. Snurr
47-62	Internal Structure and Dynamics of the Decamer D(ATGCAGTCAG) 2 In Li + -H 2 O Solution: A molecular Dynamics Simulation Study	Raimo A. Lohikoski; Jussi Timonen; Alexander P. Lyubartsev; Aatto Laaksonen
63-69	Modified Velocity Scaling Scheme for Molecular Dynamics at Constant Temperature and/or Pressure	Tetsuya Morishita
71-75	Molecular Simulation of Chemical Structure and Biological Activity of Thromboxane Synthase Inhibitors by Multivariate Neural-network Analysis	Peter P. Mager

Volume 28, Issue 12 (2002)

1005-1019	Investigation of the electronic and dynamic properties of sodium and caesium exchanged zeolite by MO and MD simulations	Masahiko Matsumiya; Ryuzo Takagi
1021-1030	An atomistic simulation study of cylindrical ultrathin Cu nanowires	Jeong Won Kang; Ho Jung Hwang
1031-1047	An insight into the mechanism of the cellulose dyeing process, part 1: Modelling azo-systems in azo-linked aromatics and dyes	Kevin R. Flower; John D. Hamlin; Andrew Whiting
1049-1062	Cation distribution in faujasite-type zeolites: A test of semi-empirical force fields for Na cations	Séverine Buttefey; Anne Boutin; Alain H. Fuchs

Volume 28, Issue 10-11 (2002)

865-888	Analysis of agonism by dopamine at the dopaminergic D 2 G-protein coupled receptor based on comparative modelling of rhodopsin	Benjamin G. Tehan; Edward J. Lloyd; Margaret G. Wong; David K. Chalmers
889-902	A review of the molecular conformations of melatonin ligands at the melatonin receptor	Paul W. R. Harris; Helmut M. Hügel; Faizul Nurlawis
903-915	The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and Hybrid functional treatments of exchange and correlation	Nick Wilson; Joseph Muscat
917-925	Structural characterization of curved interfacial films of T and S-LJ fluid by molecular simulation	Robert J. Rees; Ian Snook; David E. Mainwaring
927-938	Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo	George Opletal; Tim Petersen; Brendan O'Malley; Ian Snook; Dougal G. McCulloch; Nigel A. Marks; Irene Yarovsky
939-969	Simulation of diffusion of O 2 and CO 2 in amorphous poly(ethylene terephthalate) and related alkylene and isomeric polyesters	Robert Shanks; Dumitru Pavel
971-979	Wannier function analysis for understanding disordered structures generated using Car-Parrinello molecular dynamics	S. H. N. Lim; D. G. McCulloch; A. R. Merchant; N. A. Marks; M. M. M. Bilek; D. R. McKenzie
981-991	Investigation of Lignin-water interactions by molecular simulation	Tham Vu; Alan Chaffee; Irene Yarovsky
993-1004	Atomistic simulation of the sol formation during synthesis of organic/inorganic hybrid materials	Irene Yarovsky; Evan Evans

Volume 28, Issue 8-9 (2002)

727-728	Guest editorial	Ian Snook
729-750	Multiscale simulation in polymer science	Kurt Kremer; Florian Müller-Plathe
751-759	Potential fields and barriers to diffusion in narrow cylindrical capillaries	Tim S. Jakubov; David E. Mainwaring
761-771	Nearest neighbour considerations in Stillinger-Weber type potentials for diamond	A. S. Barnard; S. P. Russo; G. I. Leach
773-790	The structure of N δ -( N ′-sulfodiaminophosphinyl)- l -ornithine and its binding to ornithine transcarbamoylase: A quantum chemical study	Naomi L. Haworth; George B. Bacskay
791-806	A simple model of the hydrophobic effect for molecular simulation of interfacial phenomena	Marco La Rosa; Carl H. Schiesser; Alfred Uhlherr; Calum J. Drummond; Keith Moody; Robert Bohun
807-825	DFT modelling of hydrogen on Cu(110)- and (111)-type clusters	Michelle J. S. Spencer; Graeme L. Nyberg
827-843	The solution structures of the HIV protease inhibitor DG35-VIII	Jason Dang; Susan Blandford; Maruse Sadek; D. Grobelny; Robert T. C. Brownlee
845-851	Comparison of the transmembrane helices of bovine rhodopsin in the crystal structure and the C α template based on cryo-electron microscopy maps and sequence analysis of the G protein-coupled receptors	Siavoush Dastmalchi; Felix J. Kobus; Tiina P. Iismaa; Michael B. Morris; W. Bret Church
853-863	The use of ionisation constants of amino acids for protein signal analysis within the resonant recognition model--application to proteases	Elena Pirogova; Irena Cosic

Volume 28, Issue 6-7 (2002)

473-474	Calcite and related materials: Growth and dissolution	N. H. de Leeuw; D. M. Heyes; J. H. Harding
475-495	Atomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion	Randall T. Cygan; Kate Wright; Diana K. Fisler; Julian D. Gale; Ben Slater
497-516	Where the bulk terminates: Experimental evidence for restructuring, chemibonded OH - and H + , adsorbed water and hydrocarbons on calcite surfaces	S. L. S. Stipp
517-538	Molecular modelling studies of calcium carbonate and its nanoparticles	C. A. Bearchell; D. M. Heyes
539-556	Adsorption of methanoic acid onto the low-index surfaces of calcite and aragonite	T. G. Cooper; N. H. de Leeuw
557-572	Hydrous calcium magnesium carbonate, a possible precursor to the formation of sedimentary dolomite	Ian J. Kelleher; Simon A. T. Redfern
573-589	Molecular dynamics simulations of the incorporation of Mg 2+ , Cd 2+ and Sr 2+ at calcite growth steps: Introduction of a SrCO 3 potential model	N. H. de Leeuw; J. H. Harding; S. C. Parker
591-606	Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite	Sonia A. Ojo; B. Slater; C. R. A. Catlow
607-632	Selective attachment of monovalent background electrolyte ions and growth inhibitors to polar steps on sulfates as studied by molecular simulations and AFM observations	Udo Becker; Peter Risthaus; Dirk Bosbach; Andrew Putnis
633-647	Calcium hydration on montmorillonite clay surfaces studied by Monte Carlo simulation	Jeffery A. Greathouse; Erik W. Storm
649-661	Modelling of hydrated Ca-rich zeolites	Dewi W. Lewis; A. Rabdel Ruiz-Salvador; Neyvis Almora-Barrios; Ariel Gómez; Manisha Mistry
663-681	OH frequency calculations for the hydroxylated MgO(001) surface	Maria Alfredsson; Kersti Hermansson
683-725	Modelling oxide thin films	Dean C. Sayle; C. Richard; A. Catlow; Nicu Dulamita; Matthew J. F. Healy; S. Andrada Maicaneanu; Ben Slater; Graeme W. Watson

Volume 28, Issue 5 (2002)

385-471

DL_POLY: Application to molecular simulation

W. Smith; C. W. Yong; P. M. Rodger

Volume 28, Issue 4 (2002)

317-336	Monte Carlo simulation of branched alkanes and long chain n -alkanes with anisotropic united atoms intermolecular potential	Emeric Bourasseau; Philippe Ungerer; Anne Boutin; Alain H. Fuchs
337-357	Refolding molecular dynamics simulations of small- and middle-sized proteins in an explicit solvent	Atsushi Suenaga; Noriaki Okimoto; Toshikazu Ebisuzaki
359-375	Structural organization of a chain molecule with specific charge distribution: A molecular dynamics study	A. Baumketner; H. Shimizu; Y. Hiwatari
377-384	Hybrid 3-D QSAR approach using a generalized-regression genetic-neural network	Peter P. Mager

Volume 28, Issue 3 (2002)

213-237	New ultrasoft pseudopotentials for the study of silicates	B. Civalleri; N. M. Harrison
239-247	Backpropagation neural network analysis applied to β-sheet breakers used against Alzheimer's amyloid aggregation	Peter Mager
249-271	Examination of structural stability and phase transitions in constant-pressure first-principles molecular dynamics simulations	Tetsuya Morishita; Shuichi Nosé
273-285	An efficient algorithm in the grand canonical ensemble: constructing adsorption isotherms	Glenda Boodoosingh; Gustavo LÓpez
287-294	Comparison of neural network and regression models in molecular simulation of relationships between chemical structure and biological activity	Peter Mager; Robert Reinhardt
295-316	Novel non-exfoliated clay-nanocomposite materials by in situ co-polymerisation of intercalated monomers: a combinatorial discovery approach	P. V. Coveney; J. L. W. Griffin; M. Watkinson; A. Whiting; E. S. Boek

Volume 28, Issue 1-2 (2002)

1-12	Free Energy Calculations. The Long and Winding Gilded Road	Christophe Chipot; David A. Pearlman
13-37	The Role of Bonded Energy Terms in Free Energy Simulations - Insights from Analytical Results	Stefan Boresch
39-44	Free Energy Simulations Over Creation/Annihilation Paths for a Flexible Solute	Mihaly Mezei
45-65	A Comparison of Non-Bonded Scaling Approaches for Free Energy Calculations	Jed W. Pitera; Wilfred F. van Gunsteren
67-80	Reversibility of Free Energy Simulations: Slow Growth May Have a Unique Advantage. (With a Note on Use of Ewald Summation)	Hao Hu; R. H. Yun; Jan Hermans
81-90	Fast-growth Thermodynamic Integration: Results for Sodium Ion Hydration	Gerhard Hummer
91-112	An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles	Lula Rosso; Mark E. Tuckerman
113-144	Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm	Eric Darve; Michael A. Wilson; Andrew Pohorille
145-152	Representation of Coarse-grained Potentials for Polymer Simulations	W. J. Briels; Reinier L. C. Akkermans
153-171	Prediction of Conformational Free Energy Differences of Solutes in Solution: An MC-MST Study	B. Hernández; C. Curutchet; C. Colominas; M. Orozco; F. J. Luque
173-186	Application of the Free Energy Calculations to Study Drug-enzyme and Drug-dna Complexes	Piotr Cieplak
187-211	Calculation of the Affinity of the λ Repressor-Operator Complex Based on Free Energy Component Analysis	David C. Kombo; B. Jayaram; Kevin J. McConnell; David L. Beveridge

Volume 27, Issue 5-6 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 27, Number 5-6
267-268	Editorial	Nick Quirke
269-271	A Pioneer in the Study of Porous Materials: A Short Appreciation of the Work of David Nicholson	Kenneth Sing
273-282	Geometrical and Physical Modeling of Dilute Adsorbable Gas Flow in Porous Media: An Insider's Account of the Nicholson-Petropoulos Contribution	J. H. Petropoulos
283-286	Some Notes on David Nicholson's Contributions to Modelling Adsorption	N. G. Parsonage
287-293	Computer Simulation of Hydrogen Adsorption on Graphitic Materials	Roger F. Cracknell
295-321	Modelling Gas Adsorption in Slit-Pores Using Monte Carlo Simulation	M. B. Sweatman; N. Quirke
323-337	Effect of Confinement on Melting in Slit-Shaped Pores: Experimental and Simulation Study of Aniline in Activated Carbon Fibers	M. Śliwinska-Bartkowiak; R. Radhakrishnan; K. E. Gubbins
339-352	Synthesis and Characterization of Templated Mesoporous Materials Using Molecular Simulation	Flor R. Siperstein; Keith E. Gubbins
353-370	Adsorption/Condensation of Xenon in a Disordered Silica Glass Having a Mixed (Micro a Mixed and Meso) Porosity	Roland J. -M. Pellenq; Pierre E. Levitz
371-385	Molecular Simulation of Adsorption of Guest Molecules in Zeolitic Materials: A Comparative Study of Intermolecular Potentials	Anne Boutin; Séverine Buttefey; Alain H. Fuchs; Anthony K. Cheetham
387-403	Molecular Dynamics Simulations for 1:1 Solvent Primitive Model Electrolyte Solutions	Soong-Hyuck Suh; Jae-Woo Park; Ki-Ryong Ha; Soon-Chul Kim; James M. D. Macelroy
405-439	Computer Simulation of Isothermal Mass Transport in Graphite Slit Pores	Karl P. Travis; Keith E. Gubbins
441-456	Simulation Study of Sorption of CO₂ and N₂ with Application to the Characterization of Carbon Adsorbents	S. Samios; G. K. Papadopoulos; Th. Steriotis; A. K. Stubos

Volume 27, Issue 4 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 27, Number 4
199-213	Molecular Dynamics Simulation of Limiting Conductance for Na², Cl^2-, Na°, and Cl° in Supercritical Water	Song Hi Lee; Peter T. Cummings
215-236	A Comparison of Seven Fast but Approximate Methods to Compute the Free Energy of Deprotonation for Amino Acids in Aqueous Solution	Roland Bürgi; Florian Läng; Wilfred F. Van Gunsteren
237-242	Simulation of the Lipophilic and Antigenic Cores of the Aβ(1–42) Peptide of Alzheimer's Disease	Peter P. Mager; Katrin Fischer
243-265	Condensed State Molecular Dynamics in Sorbitol and Maltitol: Mobility Gradients and Conformation Transitions	B. Sixou; L. David; M. M. Margulies; J. Y. Cavaillé; G. Vigier

Volume 27, Issue 3 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 27, Number 3
139-155	Shear Viscosity of Model Mixtures by Nonequilibrium Molecular Dynamics. IV. Effect of Molecular Shape	Song Hi Iee; Peter T. Cummings
157-168	Lattice Molecular Dynamics	Mark B. Hoffman; Peter V. Coveney
169-185	Transition Path Sampling Study of the Local Molecular Structure in the Aqueous Solvation of Sodium Chloride	J. Martí
187-197	Molecular Dynamics Simulation of Model Lipid Membranes: Structural Effects of Impurities	Mine Yurtsever

Volume 27, Issue 2 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 27, Number 2
75-97	A Simple Computational Technique for the Systematic Study of Adsorption Effects in Emulsified Systems. Influence of Inhomogeneous Surfactant Distributions on the Coalescence Rate of a Bitumen-in-water Emulsion	German Urbina-villalba; Máximo García-Sucre
99-114	Vapour-Liquid Phase Equilibria of n-alkanes by Direct Monte Carlo Simulations	Florent Goujon; Patrice Malfreyt; Anne Boutin; Alain H. Fuchs
115-137	Shear Viscosity of Model Mixtures by Nonequilibrium Molecular Dynamics III. Effect of Quadrupolar Interactions	Song Hi Lee; Peter T. Cummings

Volume 27, Issue 1 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 27, Number 1
1-16	The Effects of the Water Content, Acidity, Temperature and Alcohol Content on the Acidic Sol-Gel Polymerization of Tetraethoxysilane (TEOS) with Monte Carlo Simulation	Ki Wan Jang; Seung Hoon Choi; Su Il Pyun; Mu Shik John
17-41	On the Role of Density Fluctuations in the Equation of State of a Simple Fluid	Jan Westergren; Sture Nordholm; Robert Penfold
43-59	Molecular Simulation of Solution Conformations of the Amyloid β-Peptide Aβ(1–42) by a Backpropagation Neural Network Model	Peter P. Mager
61-74	An Alternative to Ewald Sums. Part 3: Implementation and Results	R. Strebel; R. Sperb

Volume 26, Issue 6 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 26, Number 6
367-379	Molecular Simulation to Aid in the Understanding of the Aβ(1–42) Peptide of Alzheimer's Disease	Peter P. Mager; Robert Reinhardt; Katrin Fischer
381-394	Conformation of Ortho-fluoro-substituted Biphenyls in CCl₄ Solution: Molecular Dynamics Simulation	Andrzej Szymoszek; Aleksander Koll
395-416	Simulation of Isoenthalps and Joule-Thomson Inversion Curves of Pure Fluids and Mixtures	Fernando A. Escobedo; Zhong Chen
417-422	A Molecular Dynamics Computer Simulation Performance Comparison of Java Versus C	M. J. D. Mallett

Volume 26, Issue 5 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 26, Number 5
307-321	The Surface Structure of CaF₂; A Comparison of Techniques	Shyam Vyas; Robin W. Grimes; Vladimir Bulatov; M. Abramowski
323-352	Molecular Dynamics as a Mathematical Mapping. III. Efficient Evaluation of the Differentiable Force Functions and Their Derivatives	Jelena Stefanović; Constantinos C. Pantelides
353-365	Methane in Water: An Ab Initio Study	L. Delle Site

Volume 26, Issue 4 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 26, Number 4
237-271	Molecular Dynamics as a Mathematical Mapping. I. Differentiable Force Functions	Jelena Stefanović; Constantinos C. Pantelides
273-285	Promotion of Crystal Phase Transitions by Mass-of-cell Control in Molecular Dynamics Simulations: Phase Transitions in Benzene Crystals	Yoshiteru Yonetani; Kohei Yokoi
287-306	Comparison of Different Three-site Interaction Potentials for Liquid Acetonitrile	E. Guàrdia; R. Pinzón; J. Casulleras; M. Orozco; F. J. Luque

Volume 26, Issue 3 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 26, Number 3
167-192	Molecular Dynamics as a Mathematical Mapping. II. Partial Derivatives in the Microcanonical Ensemble	Jelena Stefanović; Constantinos C. Pantelides
193-216	Simulation of Deposition of Wax to Iron Oxide Surfaces	Miguel A. San-miguel; P. Mark Rodger
217-235	Two Algorithms for Defining Atoms and Molecules in Condensed Phases	L. Delle Site

Volume 26, Issue 2 (2001)

a	Editorial board page for “Molecular Simulation”, Volume 26, Number 2
101-145	Molecular Modelling of The Mechanism of Action of Organic Clay-Swelling Inhibitors	A. S. Bains; E. S. Boek; P. V. Coveney; S. J. Williams; M. V. Akbar
147-155	Configurational Temperature for Brownian Dynamics	J. Ennis; Denis J. Evans
157-165	Band Shape Analysis of Vibronic Spectra of Flexible Molecules in Solution	J. I. Kukielski; J. E. Sienkiewicz

Volume 26, Issue 1 (2001)

a-b	Editorial board page for “Molecular Simulation”, Volume 26, Number 1
1-31	Molecular Modelling and Simulation: Tools for the Modern Era	N. Quirke
33-49	Computational Chemistry in Lead Identification, Library Design and Lead Optimisation	Andrew R. Leach; Darren V. S. Green
51-72	Mesoscale Modelling	David Nicolaides
73-83	Computational Chemistry: Application to Biological Systems	Ian R. Gould
85-100	Mesoscale Modeling of Amphiphilic Fluid Dynamics	B. M. Boghosian; P. V. Coveney; P. Love; J. B. Maillet

Volume 25, Issue 6 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 25, Number 6
339-360	A Molecular Dynamics Investigation of Chain Conformational Changes In Compressed Bilayers	J. Corish; D. A. Morton-blake
361-384	Using Discrete Particles As a Natural Solver In Simulating Multiple-Scale Phenomena	W. Dzwinel; W. Alda; J. Kitowskia; D. A. Yuen
385-398	A Modified Valley Restrained Monte Carlo Method to Efficiently Search the Low Energy Structures of Peptides	Chong Chul Chai; Seung Hoon Choi; Mu Shik Jhon

Volume 25, Issue 5 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 25, Number 5
265-299	Novel Approaches to Cross-linking High Molecular Weight Polysaccharides: Application to Guar-based Hydraulic Fracturing Fluids	Peter V. Coveney; Harshani de Silva; Arthur Gomtsyan; Andrew Whiting; Edo S. Boek
301-319	On the Choice of Dihedral Angle Potential Energy Functions for n-Alkanes	Lukas D. Schuler; Wilfred F. Van Gunsteren
321-338	The Structure of Liquid Methanol: A Molecular Dynamics Study Using Three-Site Models	L. Bianchi; O. N. Kalugin; A. K. Adya; C. J. Wormald

Volume 25, Issue 3-4 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 25, Number 3-4
v-vi	Editorial	N. Quirke
131-144	Modulated Self-Organization in Complex Amphiphilic Systems	J. G. E. M. Fraaije; A. V. Zvelindovsky; G. J. A. Sevink; N. M. Maurits
145-156	Lattice Boltzmann Simulation of Diffusion-Convection Systems with Surface Chemical Reaction	Xiaoyi He; Ning Li; Byron Goldstein
157-166	Simulation of Polymer Solutions by Dissipative Particle Dynamics	Kai Zhang; Charles W. Manke
167-175	Non-Ideal DPD Fluids	I. Pagonabarraga; D. Frenkel
177-185	LB Simulation of 3D Spinodal Decomposition in the Inertial Regime	V. M. Kendon; J. C. Desplat; P. Bladon; M. Cates
187-196	Development of Dual Ensemble Monte Carlo Program and its Application to the CO₂/N₂ Separation	Y. Kobayashi; K. Mizukami; Y. Oumi; H. Takaba; M. Kubo; K. Teraishi; A. Miyamoto
197-208	Simulation Performance of a Non-Equilibrium Molecular Dynamics Method Using Density Difference as Driving Force	Tomoshige Nitta; Shin-Ichi Furukawa
209-227	Combined Diffusive and Viscous Transport of Methane in a Carbon Slit Pore	Karl P. Travis; Keith E. Gubbins
229-238	Molecular Simulations of Membrane Based Separations of Supercritical Electrolyte Solutions	K. Oder; S. Murad
239-255	Recent Progress in First Principles O(N) Methods	D. R. Bowler; M. J. Gillan
257-264	An ab initio Linear-Scaling Schem	P. D. Haynes; M. C. Payne

Volume 25, Issue 1-2 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 25, Number 1-2
v-vi	Editorial
1-12	Theoretical Investigations of Carbon Nanotube Growth	C. Roland; J. Bernholc; C. Brabec; M. Buongiorno Nardelli; A. Maiti
13-26	Multi-Representation Techniques for Multi-Scale Simulation: Reactive Microflows in a Catalytic Converter	S. Succi; M. Adamo; G. Bella; M. Bernaschi
27-40	Modelling Diffusion in Zeolites by Molecular Dynamics Simulations	S. Fritzsche; R. Haberlandt; S. Jost; A. Schüring
41-51	First Principles Prediction of Gas-Phase Composition and Substrate Temperature for Diamond Film Growth	Yanxin Li; Donald W. Brenner; Xialan Dong; Chiachung Sun
53-71	From Molecular to Process Simulation: Novel Approaches to the Prediction of Phase Equilibria and PVT Behavior Based on Molecular/Quantum Mechanics and Molecular Dynamics Simulations	Fabio Belloni; Maurizio Fermeglia; Sabrina Pricl
73-79	Molecular Dynamics Simulations of Carbon Nanotube Rolling and Sliding on Graphite	J. D. Schall; D. W. Brenner
81-91	Nanoindentation as a Probe of Nanoscale Residual Stresses: Atomistic Simulation Results	O. Shenderova; J. Mewkill; D. W. Brenner
93-120	Applications of Genetic Algorithms in Cluster Optimisation	Steven Hobday; Roger Smith
121-130	Novel Simulation Tools for Materials Engineering Education	Anita Tragler; Lakshmi Srinivasan; Olga Shenderova; Melvin McClauren; Donald W. Brenner

Volume 24, Issue 4-6 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 24, Number 4-6
v-vi	Editorial	N. Quirke
209-214	Molecular Modelling of Human DT-Diaphorase For Enzyme-Directed Bioreductive Drug Design	S. W. Doughty; R. M. Phillips
215-228	Exploiting the Peptide — MHC Water Interface in the Computer-Aided Design of Non-Natural Peptides that Bind to the Class I MHC Molecule HLA-A2	S. Wilson; Huynh-Hoa Bui; Ian S. Haworth
229-242	Non-Linear QSAR Treatment of Genotoxicity	M. Karelson; S. Sild; U. Maran
243-258	Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks	David A. Winkler; Frank R. Burden
259-274	Parameterization and Application of an Implicit Solvent Model for Macromolecules	Brian N. Dominy
275-291	Modeling of Peptides in Implicit Membrane-Mimetic Media	Roman G. Efremov; Dmitry E. Nolde; Pavel E. Volynsky; Alexander S. Arseniev
293-306	Docking Substrates to Metalloenzymes	Emilio Xavier Esposito; Kelli Baran; Ken Kelly; Jeffry D. Madura
307-324	Diffusive Dynamics in a Detailed Potential: Application to Biological Macromolecules	Simone Fausti; Giovanni La Penna; Carla Cuniberti; Angelo Perico
325-340	Effect of Cation Concentration on Molecular Dynamics Simulations of UDP-Glucose	Pavla Petrová; Jaroslav Koča; Anne Imberty
341-349	Fusion Peptide Interaction with Lipid Bilayer: Modeling with Monte Carlo Simulation and Continuum Electrostatics Calculation	Yuri A. Kosinsky; Peter V. Dubovskii; Dmitry E. Nolde; Alexander S. Arseniev; Roman G. Efremov
351-368	First-Principles Protein Folding Simulations	Yuko Okamoto
369-378	Cytochrome P450 52A3: Modelling of 3D Structure and Surface Mutations	Vladlen S. Skvortsov; Natalya V. Belkina; Alexis S. Ivanov
379-389	Models of Monoamine Oxidase A and B Active Sites Obtained by using 3D QSAR with CoMFA Analysis	O. V. Tikhonova; A. V. Veselovsky; A. E. Medvedev; A. S. Ivanov
391-410	Polarization Force Fields for Peptides Implemented in ECEPP2 and MM2	Francisco Torrens
411-419	3D-QSAR with CoMFA Model of Prolylendopeptidase Substrates	A. V. Veselovsky; E. G. Matveeva; N. N. Zolotov; A. S. Ivanov
421-447	Spectroscopy-Based Modelling of the 3D Structure of the β Subunit of the High Affinity IgE Receptor	Mire Zloh; Diego Esposito; William A. Gibbons
449-463	A Simple Solvation Model Along with A Multibody Dynamics Strategy (MBO(N)D) Produces Stable DNA Simulations that are Faster than Traditional Atomistic Methods	Donovan N. Chin; Fredy Sussman; Hon M. Chun; Ryszard Czerminski; Tamar Schlick; V. Mohan

Volume 24, Issue 1-3 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 24, Number 1-3
v-vi	Editorial	N. Quirke
1-24	Electrostatic Attraction and/or Repulsion Between Charged Colloids: A (NVT) Monte-Carlo Study	A. Delville; R. J. -M. Pellenq
25-49	Numerical Study of the Structural and Thermal Properties of Vitreous Silica	P. Jund; R. Jullien
51-61	Quantum Contribution to Gas Adsorption in Carbon Nanotubes	Farida Darkrim; Asdin Aoufi; Dominique Levesque
63-69	Predicting Liquid–Vapour Equilibria for Water Using an ab-initio Potential from Histogram Reweighting Monte Carlo Simulations	Allan D. Mackie; Jorge Hernández-Cobos; Lourdes F. Vega
71-86	Atomistic Simulation of Mineral Surfaces	N. H. De Leeuw; S. C. Parker
87-93	Multishelled Gold Nanowires	G. Bilalbegovic
95-109	Modelling of Structural and Vibrational Properties of Poly(p-Phenylene) and Polypyrrole Using Molecular Orbital Methods	I. Rabias; B. J. Howlin; A. Provata; D. Theodorou
111-129	Oxygen Adsorption on Zr(0001): An ab Initio Study	G. Jomard; T. Petit; L. Magaud; A. Pasturel; G. Kresse; J. Hafner
131-156	Influence of Cooperativity on Hydrogen Bond Networks	Michel Masella; Jean-Pierre Flament
157-165	Molecular Dynamics Simulations of Alumina Addition in Sodium Silicate Glasses	M. Montorsi; M. C. Menziani; C. Leonelli; G. C. Pellacani; A. N. Cormack
167-189	Dendrimers as Functional Materials. A Molecular Simulation Study of Poly(propylene) Imine Starburst Molecules	Erica Blasizza; Maurizio Fermeglia; Sabrina Pricl
191-196	Inverse Problem in Materials Science	E. B. Rudnyi; V. V. Kuzmenko; G. F. Voronin
197-207	Properties of Polycrystalline Diamond: Multiscale Modeling Approach	O. A. Shenderova; D. W. Brenner; A. Omeltchenko; X. Su; Lin H. Yang; A. Nazarov

Volume 23, Issue 6 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 23, Number 6
343-361	The Implementation of the Iterative Diagonalization Scheme and ab initio Molecular Dynamics Simulation with the LAPW Method	Kentaro Uehara; John S. Tse
363-388	Vapour–Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State and Computer Simulations	Martin Lísal; Karel Aim; Johann Fischer
389-411	Molecular Dynamics with Nonadiabatic Transitions: A Comparison of Methods	Janez Mavri

Volume 23, Issue 4-5 (2000)

a	Editorial board page for “Molecular Simulation”, Volume 23, Number 4-5
243-256	The Rheology of Liquid Pentane Isomers by Non-Equilibrium Molecular Dynamics Simulations	Song Hi Lee
257-274	Molecular Dynamics Study on Protein and it's Water Structure at High Pressure	Chong Chul Chai; Mu Shik Jhon
275-292	Projection Methods for the Analysis of Complex Motions in Macromolecules	Konrad Hinsen; Gerald R. Kneller
293-306	Structure of Supercritical Fluid Krypton at Small Scattering Angle Using Parallel Molecular Dynamics Simulation	Noël Jakse; Isabelle Charpentier
307-325	Hydration at the TD Damaged Site of DNA and its Role in the Formation of Complex with T4 Endonuclease V	Miroslav Pinak
327-341	Molecular Dynamics Study of Zinc-Blende GaN, AIN and InN	F. Benkabou; H. Aourag; Pierre J. Becker; M. Certier

Volume 23, Issue 3 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 23, Number 3
169-190	Cluster Identification and Percolation Analysis Using a Recursive Algorithm	T. Edvinsson; P. J. Råsmark; C. Elvingson
191-201	Smart Monte Carlo Algorithm for the Adsorption of Molecules at a Surface	M. J. Bojan; V. A. Bakaev; W. A. Steele
203-241	Brownian Dynamics Computer Simulations of Quenched Lennard-Jones-like Fluids: I Morphology and Local Structural Evolution	J. F. M. Lodge; D. M. Heyes

Volume 23, Issue 2 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 23, Number 2
109-125	The Calculation of the Electron Affinity of Atoms and Molecules	M. Meunier; N. Quirke; D. Binesti
127-142	The Miscibility of Copper Halides Using a Three-Body Potential. I. CuCl_xBr_1-x Crystal	W. Sekkal; A. Laref; A. Zaoui; H. Aourag; M. Certier
143-150	Tight-binding Molecular Dynamics Simulation of Uniaxial Tensile Strength of Diamond	Tamotsu Hashimoto
151-168	Taboo-based Monte Carlo Search as a Method to Improve Sampling Efficiency	Seung Hoon Choi; Seung Do Hong; Mu Shik Jhon

Volume 23, Issue 1 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 23, Number 1
1-41	Simulation of Colloid-Polymer Systems using Dissipative Particle Dynamics	Jonathan B. Gibson; Kai Zhang; Ke Chen; Simon Chynoweth; Charles W. Manke
43-54	Molecular Dynamics Simulation of the Maxwell-Stefan Diffusion Coefficients in Lennard-Jones Liquid Mixtures	Irma M. J. J. van de Ven-Lucassen; Anita M. V. J. Otten; Thus J. H. Vlugt; Piet J. A. M. Kerkhof
55-62	Rotation-Vibration Coupling in Liquid Water Investigated by Molecular Dynamics Simulation	J. Martí; J. A. Padró
63-78	Efficiency of Parallel CBMC Simulations	Thijs J. H. Vlugt
79-94	Molecular Dynamics Simulation of Self-Diffusion and Maxwell-Stefan Diffusion Coefficients in Liquid Mixtures of Methanol and Water	Irma M. J. J. van de Ven-Lucassen; Thijs J. H. Vlugt; Antonius J. J. van der Zanden; Piet J. A. M. Kerkhof
95-107	The Boundary Condition in the Gibbs Ensemble Simulation of a Stockmayer Fluid under an Applied Field	Kenji Kiyohara; K. J. Oh; X. C. Zeng; Koji Ohta

Volume 22, Issue 6 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 22, Number 6
351-368	Molecular Simulation of Vapour-Liquid Coexistence Curves for Hydrogen Sulfide-Alkane and Carbon Dioxide-Alkane Mixtures	Jérôme Delhommelle; Anne Boutin; Alain H. Fuchs
369-395	Dissipative Particle Dynamics of the Thin-Film Evolution in Mesoscale	W. Dzwinel; D. A. Yuen
397-418	Cross-Scale Numerical Simulations Using Discrete Particle Models	W. Dzwinel; W. Alda; D. A. Yuen

Volume 22, Issue 4-5 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 22, Number 4-5
237-256	Molecular Dynamics Studies of Diffusion in Model Cylindrical Pores at Very Low Densities	George K. Papadopoulos; David Nicholson; Soong-Hyuck Suh
257-269	Numerical Investigation of the Influence of the History on the Local Structure of Glasses	Philippe Jund; Rémi Jullien
271-284	The Rheology of 6-Propyl Duodecane and 5-Dibutyl Nonane by Non-Equilibrium Molecular Dynamics Simulations	Song Hi Lee
285-301	Structural Phase Transition of Di-Block Polyampholyte	H. Shimizu; K. Uehara; K. Yamamoto; Y. Hiwatari
303-349	High Algebraic Order Methods for the Numerical Solution of the Schrödinger Equation	T. E. Simos

Volume 22, Issue 3 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 22, Number 3
169-182	Isochoric Temperature Differentials from the Computed Density of the Extended Simple Point Charge Model of Water	Rossend Rey
183-198	An Extended Gibbs Ensemble	Martin Strnada; Ivo Nezbeda
199-212	An Alternative to Ewald Sums, Part 2: The Coulomb Potential in a Periodic System	R. Sperb
213-236	A New Leapfrog Integrator of Rotational Motion. The Revised Angular-Momentum Approach	Igor P. Omelyan

Volume 22, Issue 2 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 22, Number 2
91-121	Properties of a Simple Polymer Chain in a Narrow Capillary—2 Dimensional Monte Carlo Study	Yoshimasa Yoshida; Yasuaki Hiwatari
123-147	Valley Restrained Monte Carlo Procedure as a Method to Improve Sampling Efficiency	Seung Hoon Choi; Mu Shik Jhon
149-168	The Effect of Molecular Geometry on Boundary Layer Lubrication	Y. C. Kong; D. J. Tildesley

Volume 22, Issue 1 (1999)

Materials Modelling

a	Editorial board page for “Molecular Simulation”, Volume 22, Number 1
i	Guest Editorial	Phuti E. Ngoepe
1-21	Computer Modelling and Exafs Study of the Disorder In Cd_1-xPb_xF₂ Mixed Systems	T. T. Netshisaulu; P. E. Ngoepe; A. V. Chadwick
23-30	Electronic Structure of Platinum-Group Minerals: Prediction of Semiconductor Band Gaps	D. Nguyen-Manh; P. S. Ntoahae; D. G. Pettifor; P. E. Ngoepe
31-37	Internal Relaxation, Band Gaps and Elastic Constant Calculations of FeS₂	H. M. Sithole; D. Nguyen-Manh; D. G. Pettifor; P. E. Ngoepe
39-49	Effects of Local and Gradient-Corrected Density Approximations on the Prediction of the Intralayer Lattice Distance c, in Graphite and LiC₆	K. R. Kganyago; P. E. Ngoepe
51-55	Molecular Dynamics of Poly(Lactide-Co-Glycolide) Controlled Pharmaceutical Release Polymers: Preliminary Solid State NMR	Nathalie Dastbaz; David A. Middleton; Ashley George; David G. Reid
57-80	Data Collection for the Calculation of Phase Equilibria	L. A. Cornish; M. J. Witcomb
81-90	Minerals Processing in South Africa: Materials Modelling Opportunities	J. P. R. De Villiers

Volume 21, Issue 5-6 (1999)

Eleventh Symposium on Molecular Simulation of Japan, Kurashiki, Japan 11–13 December 1997

a	Editorial board page for “Molecular Simulation”, Volume 21, Number 5-6
i	Guest Editorial	Shuichi Nosé
257-269	Simulation Study on Effect of Polymer Entanglement on the Strain Hardening	Yuichi Masubuchi; Jun-Ichi Takimoto; Kiyohito Koyama
271-281	Molecular Dynamics Study of the Structural Formation of Short Chain Molecules: Structure and Molecular Mobility	Susumu Fujiwara; Tetsuya Sato
283-301	Structure and Dynamics of Poly(Vinyl Alcohol) Hydrogel	Yoshinori Tamai; Hideki Tanaka
303-324	Molecular Dynamics Simulation of the Hin-Recombinase—DNA Complex	Yuto Komeiji; Masami Uebayasi
325-342	Molecular Dynamics Studies of Amorphous Poly(Tetrafluoroethylene)	Okimasa Okada; Kozo Oka; Satoru Kuwajima; Kazutoshi Tanabe
343-355	Kinetic Lattice Model for Long-Time Chemical Phenomena: Introduction of Time-Scale into Monte Carlo Simulation	Masataka Nagaoka; Katsuhiro Suenobu; Tokio Yamabe
357-365	Atomistic Simulation of a Neighbor-Switching Event in the Deformation of a Model Polycrystal	Hiroshi Ogawa
367-375	Shear Viscosity of a Fluid Composed of Infinitely-Thin Hard Needles	Ayako Mukôyama; Yosuke Yoshimura
377-385	Molecular Dynamics Study of the Solvation Structure of Aqueous NaCn Solution: Instantaneous and Quenched Solvation Structures	Motoyuki Shiga; Susumu Okazaki
387-399	Molecular Dynamics of Solid Solution and Coexisting Liquid	Tadashi Akamatsu; Katsuyuki Kawamura
401-415	Molecular Dynamics Machine: Special-Purpose Computer for Molecular Dynamics Simulations	Tetsu Narumi; Ryutaro Susukita; Toshikazu Ebisuzaki; Geoffrey McNiven; Bruce Elmegreen
417-427	Monte Carlo Simulation on Nematic Order of Chain Model Using Mean Field Potential—Order Parameter in Binary Mixture	Isamu Ono; Shoichi Kondo

Volume 21, Issue 4 (1999)

a	Editorial board page for “Molecular Simulation”, Volume 21, Number 4
183-189	Molecular Dynamics Simulations of The Swelling of Terephthalate Containing Anionic Clays	Samuel J. Williams; Peter V. Coveney; William Jones
191-204	A Sixth Order Bessel and Neurnann Fitted Method for the Numerical Solution of the Schrödinger Equation	T. E. Simos
205-225	Ergodicity Range of Nosé-Hoover Thermostat Parameters and Entropy-Related Properties of Model Water Systems	Tatyana Kuznetsova; Bjørn Kvamme
227-238	Some aspects of the Methodology in Gibbs Ensemble Monte Carlo Simulations in Connection with a Model Fluid of C₆₀	Tamás Kristóf; János Liszi
239-247	H₃O⁺ and OH^- in Water	Tamotsu Hashimoto; Yasuaki Hiwatari
249-255	The Radial Boundary of Polyelectrolyte Solutions Containing Asymmetrical Salts	Juan Carlos Gil Montoro; José L. F. Abascal

Volume 21, Issue 2-3 (1998)

Quantum/Classical Studies of Materials: Proceedings of the Materials Modelling Meeting, South Africa 29–30 April 1997

a	Editorial board page for “Molecular Simulation”, Volume 21, Number 2-3
iii	Guest Editorial	Phuti E. Ngoepe
67-87	Optical and Computational Studies of Elastic and Defect Properties of Materials	J. D. Comins
89-103	Application of Computer Simulation Methods to the Study of Metal Sulphide Minerals	K. Wright; D. J. Vaughan
105-126	The Characterisation of Solids by Nuclear Magnetic Resonance and X-Ray Absorption Spectroscopy	Alan V. Chadwick
127-141	An Ion Conducted Tour through LaMO₃ Perovskite-based Oxide Materials	M. Saiful Islam
143-160	Modelling of Liquid Crystal Polymers at Different Length Scales	G. Goldbeck-Wood; P. Coulter; J. R. Hobdell; M. S. Lavine; K. Yonetake; A. H. Windle
161-171	Computer Modelling Studies of Elastic and Ion Transport Properties of Yttria Stabilised Cubic Zirconia	P. J. Chaba; P. E. Ngoepe
173-181	First Principles Methods versus (Semi) Empirical Methods: Modeling the Hierarchy of Length Scales in Material Systems	N. Chetty

Volume 21, Issue 1 (1998)

a	Editorial board page for “Molecular Simulation”, Volume 21, Number 1
1-26	Oligomers of Poly(Ethylene Oxide): Molecular Dynamics with a Polarizable Force Field	Jiř� Kolafa; Mark Ratner
27-39	The Rheology of n-Decane and 4-Propyl Heptane by Non Equilibrium Molecular Dynamics Simulations	Song Hi Lee; Peter T. Cummings
41-66	An Atomic-Scale Simulation of Lubricated Motion	J. Corish; D. A. Morton-Blake

Volume 20, Issue 6 (1998)

a	Editorial board page for “Molecular Simulation”, Volume 20, Number 6
331-356	Molecular Modelling of the Mechanism of Action of Borate Retarders on Hydrating Cements at High Temperature	I. S. Bell; P. V. Coveney
357-368	Coulomb Forces and Potentials in Systems with an Orthorhombic Unit Cell	John Lekner
369-383	An Iterative PPPM Method for Simulating Coulombic Systems on Distributed Memory Parallel Computers	J. V. L. Beckers; C. P. Lowe; S. W. De Leeuw
385-395	Simulations of the Thermal Conductivity in the Vicinity of the Critical Point	Debra J. Searles; Denis J. Evans; Howard J. M. Hanley; Sohail Murad

Volume 20, Issue 5 (1998)

a	Editorial board page for “Molecular Simulation”, Volume 20, Number 5
265-284	A Parallel Quantum Mechanical MD Simulation of Liquids	Fredrik Hedman; Aatto Laaksonen
285-301	An Accurate Exponentially-Fitted Four-Step Method for the Numerical Solution of the Radial Schrödinger Equation	T. E. Simos
303-314	Molecular Dynamics Study on Winter Flounder Antifreeze Protein and its Binding Mechanism	Ji Suk Hong; Dong Hyun Jung; Mu Shik Jhon
315-330	Determination of Structural Features in Simulated Amorphous Materials by Straightforward Methods	Luis Guillermo Cota; Gerardo Vega; Rodrigo Correa; Luis Javier Alvarez

Volume 20, Issue 4 (1998)

a	Editorial board page for “Molecular Simulation”, Volume 20, Number 4
201-222	Molecular Simulation of the Amyloid β-Peptide Aβ-(1-40) of Alzheimer's Disease	Peter P. Mager
223-237	Modelling of 3D Radial Distribution Functions with the Program Mathematica	F. Cuadros; W. Okrasinski; M. Sànchez-Sànchez
239-244	Fast Coding of the Minimum Image Convention	M. Hloucha; U. K. Deiters
245-264	Angularly Resolved Density Distributions–A Starting Point for Analysis of Liquid Structure	Dan Bergman; Aatto Laaksonen

Volume 20, Issue 3 (1998)

a-b	Editorial board page for “Molecular Simulation”, Volume 20, Number 3
139-157	Efficient Volume Changes in Constant-Pressure Monte Carlo Simulations	John K. Brennan; William G. Madden
159-178	The Application of the Reaction-Field Method to the Calculation of Dielectric Constants	Jonathan W. Essex
179-200	An Alternative to Ewald Sums part I: Identities for Sums	R. Sperb

Volume 20, Issue 1-2 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 20, Number 1-2
1	Guest Editorial	Christiane Alba-Simionesco; Alain Fuchs; René Vacher
3-15	The Glass Transition in a Simple Model Glass: Numerical Simulations	P. Jund; D. Caprion; R. Jullien
17-25	A Strong to Fragile Transition in a Model of Liquid Silica	Jean-Louis Barrat; James Badro; Philippe Gillet
27-39	Simulation Studies of Oxide Materials	G. Boureau; S. Carniato; R. Tétot; J. H. Harding
41-61	A Molecular Dynamics Study of the Vibrational Spectra of Silica Polyamorphs	Bertrand Guillot; Yves Guissani
63-77	An Introduction to Ab-Initio Molecular Dynamics Schemes	E. Sandré; A. Pasturel
79-94	The Structural and Electronic Properties of Liquid aluminium-Transition Metal Alloys	L. Do Phuong; D. Nguyen Manh; A. Pasturel
95-113	Thermodynamic and Structural Properties of Fragile Glass-Forming Toluene and Meta-Xylene: Experiments and Monte-Carlo Simulations	D. Morineau; G. Dosseh; R. J. -M. Pellenq; M. C. Bellissent-Funel; C. Alba-Simionesco
115-125	Competing Topological and Chemical Orders in Liquid Selenium Tellurium Alloys	Christophe Bichara
127-140	Numerical Simulations of the Structure and Spectroscopic Properties of Rare-Earth Doped Glasses	A. Monteil; S. Chaussedent; J. A. Capobianco

Volume 19, Issue 5-6 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 19, Number 5-6
i	Editorial	Nick Quirke
267-283	A Molecular Simulation Study of Pore Networking Effects	M. W. Maddox; N. Quirke; K. E. Gubbins
285-299	The Melting Phase Transition in Small Carbon Dioxide Clusters	Jean-Bernard Maillet; Anne Boutin; Alain H. Fuchs
301-318	Configurational-Bias Monte Carlo (CB-MC) Calculations of n-Alkane Sorption in Zeolites Rho and Fer	Simon P. Bates; Willy J. M. Van Well; Rutger A. Van Santen; Berend Smit
319-328	Kinetic Monte Carlo Predictions of the Conditions Necessary to Grow Helical (Chiral) and Vertical Columnar Structures	Steven W. Levine; Paulette Clancy
329-361	Coupling of Penetrant and Polymer Motions During Small-Molecule Diffusion In a Glassy Polymer	Michael L. Greenfield; Doros N. Theodorou

Volume 19, Issue 4 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 19, Number 4
205-226	Protein Structure Prediction as a Hard Optimization Problem: The Genetic Algorithm Approach	Mehul M. Khimasia; Peter V. Coveney
227-235	A Lattice Model Monte Carlo Simulation of Cholesteric Liquid Crystal with Freely Rotating Molecules	Jayashree Saha; M. Saha
237-246	Joule-Thomson Inversion Curves by Molecular Simulation	Coray Colina; Erich A. Müller
247-266	Conformational Correlations in DNA. Molecular Dynamics Studies	Witold R. Rudnicki; Bogdan Lesyng

Volume 19, Issue 3 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 19, Number 3
139-160	Molecular Dynamics Glass Simulation and Equilibration Techniques	S. Gruenhut; M. Amini; D. R. Macfarlane; P. Meakin
161-179	A Grand-Canonical Ensemble Monte Carlo Study of the Effects of Change of Core Size on the Thermodynamic Properties of a Modified Lennard-Jones Fluid	Neville G. Parsonage
181-204	The Chemical Potential of Dense Liquids by the Coupled Test Particle Method	V. P. Sokhan

Volume 19, Issue 2 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 19, Number 2
75-84	First-Principles Molecular Dynamics Simulations for Se₈ and Se₈ Clusters	K. Uehara; M. Ishitobi; T. Oda; Y. Hiwatari
85-91	Improving the Efficiency of a New Infinite Order Perturbation Method to Simulate Surface Forces	Jan Forsman; Clifford E. Woodward
93-116	A Two-Ellipsoid Model Based Upon A Gaussian Overlap Potential	Jeong Geun Yoo; Yoon Sup Lee
117-129	Temperature-Dependent Changes in the Folding Patterns of the ω-Loop (Tyr181 to Tyr188) of HIV-1 Reverse Transcriptase	Peter P. Mager
131-137	Fits of the Thermodynamic Phase Plane	Francisco Cuadros; Wojciech Okrasinski; Waldo Ahumada
139	Erratum

Volume 19, Issue 1 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 19, Number 1
1-15	Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation	Allan D. Mackie; Bernard Tavitian; Anne Boutin; Alain H. Fuchs
17-41	Multivariate Investigations of Random-Coil and Ordered-Structure Conformations of the TYR181-to-TYR188 Segment of HIV-1 Reverse Transcriptase	Peter P. Mager
43-61	Direct Evaluation of Solid–Liquid Equilibria by Molecular Dynamics Using Gibbs-Duhem Integration	Martin Lísal; Václav Vacek
63-73	The Distribution of the Gyration Radius of a Model of Ionomer Studied by Multicanonical Monte Carlo Simulation	Naohito Urakami; Masako Takasu

Volume 18, Issue 6 (1997)

a-b	Editorial board page for “Molecular Simulation”, Volume 18, Number 6
339-348	The Force of Constraint in Predictor-Corrector Algorithms for Shake Constraint Dynamics	David Brown
349-365	Monte Carlo Simulations of N₂ and O₂ Adsorption in Silicalite and CaLSX Zeolites	Caroline Mellot; Jean Lignieres
367-383	Static Dielectric Constant of the Polarizable Stockmayer Fluid. Comparison of the Lattice Summation and Reaction Field Methods	Claude Millot; Jean-Christophe Soetens; Marília T. C. Martins Costa
385-394	First-Principles Molecular Dynamics Calculation of Selenium Clusters	K. Uehara; M. Ishitobi; T. Oda; Y. Hiwatari
395-406	Structural Transformations of Ice at High Pressures via Molecular Dynamics Simulations II	T. Hashimoto; T. Oda; Y. Hiwatari

Volume 18, Issue 5 (1996)

a	Editorial board page for “Molecular Simulation”, Volume 18, Number 5
277-301	Molecular Dynamics Simulation of a Langmuir-Blodgett Patch	M. J. Callaway; D. J. Tildesley; N. Quirke
303-323	A Computational Investigation of the Dynamics of Urea Molecules in Solids	Stephanie Camus; Kenneth D. M. Harris; Sarah L. Price
325-337	Computer Dependence of An Improvement of The Cell Neighbour-Table Method For Short-Range Potentials	Juan J. Morales

Volume 18, Issue 4 (1996)

a	Editorial board page for “Molecular Simulation”, Volume 18, Number 4
213-224	Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods	Joseph T. Slusher; Peter T. Cummings
225-275	Thermodynamic and Structural Properties of 1M, 2M and 3M Mixtures of Primitive Model Electrolytes at 25°C with a Common Ion, One counterion of the Same Size, the Other Larger	Torben Smith Sørensen; Vicente Compañ

Volume 18, Issue 3 (1996)

a	Editorial board page for “Molecular Simulation”, Volume 18, Number 3
145-154	A Robust Water Potential Parameterisation	E. S. Boek; P. V. Coveney; S. J. Williams; A. S. Bains
155-177	Brownian Dynamics Simulations of Domain Growth in Lennard-Jones Fluids	J. F. M. Lodge; D. M. Heyes
179-192	Molecular Dynamics Simulation of the Model Grain Boundary Structure of Polycrystalline Materials	Hiroshi Ogawa; Fumihiro Wakai; Yoshio Waseda
193-212	Numerical Integration of Equations of Motion with a Self-Consistent Field given by an Implicit Equation	Jiří Kolafa

Volume 18, Issue 1-2 (1996)

a	Editorial board page for “Molecular Simulation”, Volume 18, Number 1-2
1-11	A Molecular Dynamics Simulation Study of Liquid Carbon Tetrachloride	Ilario G. Tironi; Patrick Fontana; Wilfred F. van Gunsteren
13-42	Molecular Dynamics Simulations of Novel Hoogsteen-Like Bases That Recognize the T-A Base Pair by DNA Triplex Formation	Jeffrey H. Rothman; W. Graham Richards
43-58	Determination of Free Energy from Chemical Potentials: Application of the Expanded Ensemble Method	A. P. Lyubartsev; A. Laaksonen; P. N. Vorontsov-velyaminov
59-74	Nonlinear Response to Steady and Oscillating Planar Couette Flow	Annino L. Vaccarella; Gary P. Morriss
75-99	Direct Evaluation of Vapour-Liquid Equilibria of Mixtures by Molecular Dynamics Using Gibbs-Duhem Integration	Martin Lísal; Václav Vacek
101-113	The Influence of Charge Calculation on Molecular Dynamics Simulation of Adenine in Water	M. C. Donnamaria; J. Marañon; E. I. Howard; A. Fantoni; J. R. Grigera
115-132	Structural Transformations of Ice at High Pressures Via Molecular Dynamics Simulations	T. Hashimoto; S. Sugawara; Y. Hiwatari
133-143	An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures	Florian Müller-plathe

Volume 17, Issue 4-6 (1996)

a	Editorial board page for “Molecular Simulation”, Volume 17, Number 4-6
197	Guest Editorial	Alain Fuchs; Nick Quirke
199-215	Solvation Force and Confinement-Induced Phase Transitions of Model Ultra Thin Films	Philippe Bordarier; Bernard Rousseau; Alain H. Fuchs
217-238	Intermolecular Potential Functions for Adsorption in Zeolites: State of the Art and Effective Models	David Nicholson; Anne Boutin; Ronald J. -M. Pellenq
239-254	Adsorption of Binary Mixtures in a Zeolite Micropore	Paul R. Van Tassel; H. Ted Davis; Alon V. McCormick
255-288	The Adsorption of Argon and Nitrogen in Silicalite-1 Zeolite: A Grand Canonical Monte-Carlo study	Dominique Douguet; Roland J. -M. Pellenq; Anne Boutin; Alain H. Fuchs; David Nicholson
289-301	Model for Molecular Interactions in Helicoidal Cavities	C. Girardet; P. N. M. Hoang; J. Breton
303-315	Theoretical Analysis of Computer Simulations of Sorption in a Cylindrical Micropore	M. J. Bojan; W. A. Steele
317-332	Mass and Energy Transport Through Slit Pores: Application to Planar Poiseuille Flow	B. D. Todd; Denis J. Evans
333-367	Molecular Simulations of Phase Transitions in Pores	Keith E. Gubbins; Malgorzata Sliwinska-Bartkowiak; Soong-Hyuck Suh
369-398	Computer Simulations of the Rheological Behavior of Confined Films	Martin Schoen
399-419	Thermodynamics of Fluids in Disordered Porous Materials	E. Pitard; M. L. Rosinberg; G. Tarjus

Volume 17, Issue 3 (1996)

a-b	Editorial board page for “Molecular Simulation”, Volume 17, Number 3
131-141	The Path-Integral Monte Carlo of Rigid Linear Molecules in Three Dimensions	M. H. Müser
143-156	On the Uniqueness of the Reverse Monte Carlo Simulation for Molecular Liquids	Alberto De Santis; Dario Rocca
157-164	On the Rheology of n-Eicosane	Karl P. Travis; Denis J. Evans
165-173	A Monte-Carlo Method for Modelling the Photosystem II Operation and Intersystem Electron Transport in Higher Plants	I. Rojdestvenski; L. Savitch; N. Huner; M. Cottam
175-196	Molecular Mechanical Investigation of the Energetics of Butene Sorbed in H-Ferrierite	Fabien Jousse; Laurence Leherte; Daniel P. Vercauteren

Volume 17, Issue 2 (1996)

a-b	Editorial board page for “Molecular Simulation”, Volume 17, Number 2
67-74	The Dielectric Properties of Simulated Water Droplets	Lu Wang; Jan Hermans
75-81	Excess Thermodynamic Properties of CO₂ C₂H₆ Mixtures from MD Simulations	Anping Liu
83-94	On the Structure and Dynamic Properties of Aqueous Solutions: Molecular Dynamics Simulation of Cl^- and Cl^2- in Water	E. Guàrdia; J. A. Padró
95-112	Gibbs-Ensemble Molecular Dynamics: Liquid-Gas Equilibria for Lennard-Jones Spheres and n-Hexane	M. J. Kotelyanskii; R. Hentschke
113-130	Molecular Dynamics Simulation Studies of Zeolite-A. IV. Structure and Dynamics of NH₄ ions in a Rigid Dehydrated Zeolite-A	Sang Gu Choi; Song Hi Lee

Volume 17, Issue 1 (1996)

a-b	Editorial board page for “Molecular Simulation”, Volume 17, Number 1
1-19	Deposition and Surface Dynamic of Metals Studied by the Embedded-Atom Molecular Dynamics Method	M. Katagiri; A. Miyamoto; T. R. Coley; Y. S. Li; J. M. Newsam
21-25	On the Molecular Dynamics Algorithm for Gibbs Ensemble Simulation	András Baranyai; Peter T. Cummings
27-39	Direct Evaluation of Vapour-Liquid Equilibria by Molecular Dynamics using Gibbs-Duhem Integration	Martin Lísal; Václav Vacek
41-55	A Systematic Optimization Scheme for Configurational Bias Monte Carlo	G. C. A. M. Mooij; D. Frenkel
57-66	Fast Version of the Structure Adapted Multipole Method–Efficient Calculation of Electrostatic Forces in Protein Dynamics	Christoph Niedermeier; Paul Tavan

Volume 16, Issue 4-6 (1996)

a-b	Editorial board page for “Molecular Simulation”, Volume 16, Number 4-6
i	Guest Editorial	A. Veda
209-217	Molecular Dynamics of Liquid Surfaces	Mitshuhiro Matsumoto
219-228	Molecular Dynamics Investigation of the Lamellar Liquid-Crystal D-Phase in the Octylammonium Chloride/Water System	Douglas J. Tobias; Michael L. Klein
229-247	The Rheology of n-Butane and i-Butane by Non-Equilibrium Molecular Dynamics Simulations	Song Hi Lee; Peter T. Cummings
249-260	Glass Transition and Delocalization in a Binary Hard-Sphere Mixture	Yutaka Kaneko; Jürgen Bosse
261-274	Monte Carlo Simulation of the β-Sheet–Random Coil Transition of a Homopolypeptide. I. Equilibrium Study	Fumiaki Kanô; Hiroshi Maeda
275-289	Ionic Dynamics of Alkali Chloride Systems in the Supercooled and Glassy States: Analyses of Inherent Structures	Kenichi Kinugawa; Kazuo Kitaura
291-305	Monte Carlo Simulation Study of Adsorption Characteristics in Slit-Like Micropores Under Supercritical Conditions	T. Shigeta; J. Yoneya; T. Nitta
307-319	Monte Carlo Simulation of MCl^- (H₂O)_n (M = Li, Na) Clusters–Structures, Fluctuations and Possible Dissolving Mechanism	T. Asada; K. Nishimoto
321-344	Proton Transfer in Liquid Water II; A Semiempirical Method to Describe Chemical Reactions	Tamiki Komatsuzaki; Iwao Ohmine
345-358	Local Order in Some Aprotic Dipolar Liquids	T. Radnai; I. Bakó; P. Jedlovszky; G. Pálinkás
359-374	Molecular Dynamics Study of Water in Hydrogels	Yoshinori Tamai; Hideki Tanaka; Koichiro Nakanishi
375-386	Molecular Dynamics Simulation of Structural Phase Transition of AlPO₄ Induced by Pressure	Masuhiro Mikami; Ikuo Fukuda
387-397	Study on the β Peak of χ″ for a Two-Dimensional Supercooled Fluid State Via Molecular Dynamics Simulation	Tadashi Muranaka; Yasuaki Hiwatari
399-419	Beyond Flory's Theory: A Computer Aided Phenomenology for Polymers	J. B. Imbert; J. M. Victor

Volume 16, Issue 1-3 (1996)

a	Editorial board page for “Molecular Simulation”, Volume 16, Number 1-3
1	Guest Editorial	A. Veda
3-17	The Free Energy Profiles for the Electron Transfer Reactions Calculated from the Integral Equation Method of Liquids	Song-Ho Chong; Fumio Hirata
19-30	Molecular Dynamics Studies of Electrolyte Solution/Metal Interfaces	K. Heinzinger
31-46	Ab Initio Molecular Dynamics for Simple Liquid Metals Based on the Hypernetted-Chain Approximation	Shaw Kambayashi; Junzo Chihara
47-57	Computer Simulations of Phase Separations in Surfactant Solutions	Toshihiro Kawakatsu
59-74	Dynamics of Small Molecules in a Dense Polymer Matrix: Molecular Dynamics Studies	Hisao Takeuchi; Keiji Okazaki
75-85	Molecular Dynamics/Free Energy Perturbation Studies of the Thermostable V74I Mutant of Ribonuclease HI	Ryuji Tanimura; Minoru Saito
87-97	Potential Surface Analysis and Low Temperature Dynamics of Water	Hideki Tanaka
99-105	Investigations of Nematic-Isotropic Transition by Means of Constant Pressure Molecular Dynamics Simulations	Keiko M. Aoki; Tetsuo Akiyama
107-117	A Quantum Dynamics Simulation of Molecular Vibrations by the Pechukas Method	Susumu Okazaki
119-126	Computer Simulation of Vapor-Liquid Phase Separation	Ryoichi Yamamoto; Koichiro Nakanishi
127-137	Liquid-Like Behavior in Solids	Daan Frenkel; Peter Bladon; Peter Bolhuis; Maarten Hagen
139-150	Non Equilibrium Molecular Dynamics Simulation of Coupled Heat- and Mass Transport Across a Liquid/Vapor Interface	Bjørn Hafskjold; Tamio Ikeshoji
151-165	Rearrangement of the Hydrogen-Bonded Network of the Clathrate Hydrates Encaging Polar Guest	Kenichiro Koga; Hideki Tanaka; Koichiro Nakanishi
167-177	How does the Electrostatic Force Cut-Off Generate Non-uniform Temperature Distributions in Proteins?	Koji Oda; Hiroh Miyagawa; Kunihiro Kitamura
179-192	Mechanism of the Atomic Intermixing Process in Crystalline Microclusters	Masahumi Okada; Hiromitsu Yoshimoto; Kazumi Nishioka; Atsushi Mori
193-208	Some Recent Developments in Computational Chemistry	N. Quirke

Volume 15, Issue 6 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 15, Number 6
327-341	Brownian Dynamics Simulations of Colloidal Liquids: Hydrodynamics and Stress Relaxation	D. M. Heyes; A. C. Bra�ka
343-360	Macro-Scale Simulations Using Molecular Dynamics Method	W. Dzwinel; W. Alda; J. Kitowski; J. Mośiński; R. Wcisło; David A. Yuen
361-380	Stokesian Dynamics Simulations of Colloids Under Shear	P. J. Mitchell; D. M. Heyes
381-390	A New Efficient Method for Molecular Dynamics Simulation of Three-Body Potential Systems	Z. A. Rycerz

Volume 15, Issue 5 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 15, Number 5
265-272	Pressure and Temperature Dependence Study of the Denaturation of Ribonuclease A Solutions	Jeong Yun Yu; Nam Sook Kang; Mu Shik Jhon
273-280	Molecular Dynamics Simulations on Shared-Memory Multiple Processor Computers	Makoto Yoneya; Tomohiko Ouchi
281-300	Computer Simulation of Polarizarle Fluids: On the Determination of the Induced Dipoles	G. Ruocco; M. Sampoli
301-322	A Comparison of Different Numerical Propagation Schemes for Solving the Time-Dependent Schrödinger Equation in the Position Representation in One Dimension for Mixed Quantum-and Molecular Dynamics Simulations	S. R. Billeter; W. F. Van Gunsteren
323-326	On the Calculation of the Contribution to the Pressure of Angle-Dependent Potentials	David Brown

Volume 15, Issue 4 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 15, Number 4
197-221	Investigation of the Air Separation Properties of Zeolites Types A, X and Y by Monte Carlo Simulations	K. Watanabe; N. Austin; M. R. Stapleton
223-231	A Comparison Between Collisional Dynamics and Brownian Dynamics	A. S. Lemak; N. K. Balabaev
233-245	Reaction Field Effects on the Simulated Properties of Liquid Water	Paul E. Smith; Wilfred F. van Gunsteren
247-264	A Computer Simulation and Investigation of Liquid-Solid Interfacial Phenomena for Ice and Clathrate Hydrates	Ronald M. Pratt; E. Dendy Sloan Jr

Volume 15, Issue 3 (1995)

a-b	Editorial board page for “Molecular Simulation”, Volume 15, Number 3
135-140	Molecular Dynamics on an Excel Spreadsheet	I. J. Fraser; L. V. Woodcock
141-154	Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach	L. F. Vega; E. A. Müller; L. F. Rull; K. E. Gubbins
155-175	The Influence of Starting Coordinates in Free Energy Simulations of Ligand Binding to Dihydrofolate Reductase	Peter L. Cummins; Jill E. Gready
177-187	Use of the High Directional Monte Carlo Method to Predict the Low Energy Structures of Melittin	Tae Kyoung Kim; Jeong Hyuk Yoon; Jai Kwang Shin; Mu Shik Jhon
189-196	Calculation of Chemical Potentials by a Novel Delaunay-Simplex Sampling Technique for Particle Insertion	R. Bieshaar; A. Geiger; Nikolai N. Medvedev

Volume 15, Issue 2 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 15, Number 2
65-78	Surface Structural Properties of Crystalline s-Triazine: A Computational Investigation	Ashley R. George; Patricia A. Schofield; Kenneth D. M. Harris
79-122	GCEMC Simulations of “Swiss Cheese” Ion Exchange Membranes in Dilute Solutions of Primitive Model 1:1 Electrolytes with Different Sizes of Ions or 2:1 Electrolytes with Different Bjerrum Parameters	Torben Smith Sørensen; Sergio Roberto Rivera
123-134	Simulation and Characterization of the Structure of Vitreous Silica	B. Vessal; M. Amini; C. R. A. Catlow

Volume 15, Issue 1 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 15, Number 1
1-33	Molecular Dynamics Simulations of Adsorbed Alkanes in Silica Micropores at Low-to-Moderate Loadings	Karthik Raghavan; J. M. D. Macelroy
35-46	Perturbation-Relaxation Molecular Dynamics Simulations as a Tool to Explore Conformational Space. Reversible Response of the L3 Loop in Porin Towards Charge Screening Effects	C. M. Soares; J. Björkstén; O. Tapia
47-55	Determination of Thermodynamic Excess Properties of Mixtures from Computer Simulation	Anping Liu; Rakesh Govind
57-63	Conference Reports	P. Cummings; D. Frenkel; K. E. Gubbins; I. Nezbeda; W. R. Smith

Volume 14, Issue 6 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 14, Number 6
361-379	A ‘Partially Clothed’ Pivot Algorithm for Model Polyelectrolyte Solutions	Heather L. Gordon; John P. Valleau
381-394	An Atomistic Investigation of Helical Polythiophene	J. Corish; D. A. Morton-Blake; Kalyani Veluri; F. Bénière
395-401	Generalized Stone-Wales Transformations	Darko Babic; Stefano Bassoli; Mario Casartelli; Franco Cataldo; Ante Grao Vac; Ottorino Ori; Bryant York
403-407	Solvation Dynamics from Nonequilibrium Molecular Dynamics Simulation	András Baranyai; Gergely Tóth
409-416	Thermal Conductivity of The Two Dimensional Soft Disk Fluid	David P. Hansen; Denis J. Evans
417-423	Path Dependence of Free Energy Components in Thermodynamic Integration	M. Zacharias; T. P. Straatsma

Volume 14, Issue 4-5 (1995)

Large Scale Molecular Simulation

a	Editorial board page for “Molecular Simulation”, Volume 14, Number 4-5
207	Guest Editorial	Mike Gillan
209-233	Computational Chemistry on Workstation Clusters: Parallel Programming for Molecular Dynamics and Neural Networks	Stephen Fleischman
235-244	A Data-Parallel Molecular Dynamics Method for Liquids with Coulombic Interactions	Fredrik Hedman; Aatto Laaksonen
245-258	Molecular Dynamics Simulations of Calamitic and Discotic Liquid Crystals using a Hybrid Gay-Berne Luckhurst Romano Potential	M. P. Neal; M. D. De Luca; C. M. Care
259-274	Simulating Complex Fluids	K. Esselink; P. A. J. Hilbers; S. Karaborni; J. I. Siepmann; B. Smit
275-289	Molecular Dynamics Simulations of DNA Triple-Helices. Does The Triplex d(A)₁₀·d(T)₁₀·d(T)₁₀ Have A-Form or B-form Geometry?	C. A. Laughton
291-302	On the Simulation of Conformational Transitions: Smoothing Path Energy Minimization Results	Oliver S. Smart; Julia M. Goodfellow
303-312	Dynamics with the Shell Model	P. J. D. Lindan
313-329	A Modulated Bulk as a Fuzzy Boundary for the Simulation of Long-Ranged Inhomogeneous Systems	J. C. Gil Montoro; J. L. F. Abascal
331-341	Dynamics of Selenium Chain Melts by MD Simulation	E. Enciso; N. G. Almarza; F. J. Bermejo
343-360	Atomic-Detail Simulation Studies of Smectic Liquid Crystals	Matthew A. Glaser; Rainer Malzbender; Noel A. Clark; David M. Walba

Volume 14, Issue 3 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 14, Number 3
137-151	An Efficient, Box Shape Independent Non-Bonded Force and Virial Algorithm for Molecular Dynamics	H. Bekker; E. J. Dijkstra; M. K. R. Renardus; H. J. C. Berendsen
153-163	The Use of Control Quantities in Computer Simulation Experiments: Application to the Exp-6 Potential Fluid	Ivo Nezbeda; Jiř� Kolafa
165-176	Theoretical Calculations on Zeolites: The Aluminium Substitution in Mordenite, Ferrierite and ZSM-5	Francisco Blanco; German Urbina-Villalba; M. Ramirez De Agudelo
177-187	Monte Carlo Study of the Thermodynamic and Structural Properties of 1-Butanethiol N-Heptane Mixtures	Eric P. Wallis
189-206	The Treatment of Molecular Collisions in DSMC Methods	J. Lutišan

Volume 14, Issue 2 (1995)

a	Editorial board page for “Molecular Simulation”, Volume 14, Number 2
67-81	Molecular Dynamics Simulation of Self Diffusion in Microclusters	Masahumi Okada; Hiromitsu Yoshimoto; Kazumi Nishioka
83-123	A Very Precise Canonical Ensemble Monte Carlo Determination of Thermodynamic Properties and of Radial Distribution Functions and Electric Potentials Around Ions in a Primitive Model of 2M Mixtures of KCl and KF at 25°C	Torben Smith Sørensen
125-136	Morphology of Platinum Clusters Between Graphite Walls	Steven Y. Liem; Kwong-Yu Chan

Volume 14, Issue 1 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 14, Number 1
1-10	Membrane Crossing by a Polar Molecule: A Molecular Dynamics Simulation	E. Paci; M. Marchi
11-20	A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems	Brock A. Luty; Malcolm E. Davis; Ilario G. Tironi; Wilfred F. Van Gunsteren
21-34	Molecular Dynamics Simulations With First Order Coupling to a Bath of Constant Chemical Potential	Thomas C. Beutler; Wilfred F. Van Gunsteren
35-66	Grand Canonical Ensemble Monte Carlo Simulations of Ion Distribution Functions and of the Electric Double Layer in Spherical Charged or Uncharged Pores with Restricted Primitive Model 1:1 Electrolytes at Moderate Concentrations	Sergio Roberto Rivera; Torben Smith Sørensen

Volume 13, Issue 6 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 13, Number 6
347-365	A CFF 91-based Continuum Solvation Model: Solvation Free Energies of Small Organic Molecules and Conformations of the Alanine Dipeptide in Solution	A. B. Schmidt; R. M. Fine
367-374	The Virial of Angle Dependent Potentials in Molecular Dynamics Simulations	H. Bekker; P. Ahlström
375-393	A Parallel Algorithm for Nonequilibrium Molecular Dynamics Simulation of Shear Flow on Distributed Memory Machines	David P. Hansen; Denis J. Evans
395-405	A Non-Iterative Matrix Method for Constraint Molecular Dynamics Simulations	Makoto Yoneya; H. J. C. Berendsen; Kootaro Hirasawa

Volume 13, Issue 4-5 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 13, Number 4-5
243	Guest Editorial	Sanat Kumar
245-255	Atomistic Monte Carlo Simulations of Liquids of Chain Molecules Confined by Solid Surfaces: Methods and Recent Results	M. Vacatello
257-265	Cluster Formation in Grafted Polymers with Interactive End-Groups	Weixiong Li; Anna C. Balazs
267-283	A Monte Carlo Study of Ring Polymers in Disordered Systems	Dilip Gersappe; Monica Olvera De La Cruz
285-298	Molecular-Dynamics Simulation of the Surface Diffusion of n-Alkanes on Pt(111)	D. Huang; P. G. Balan; Y. Chen; K. A. Fichthorn
299-320	The Genetic Algorithm and the Conformational Search of Polypeptides and Proteins	Scott M. Le Grand; Kenneth M. Merz Jr.
321-345	Simulation of Lamellar Phase Transitions in Block Copolymers and Surfactants	R. G. Larson

Volume 13, Issue 3 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 13, Number 3
161-175	A Grand Canonical Monte-Carlo Study of Lennard-Jones Mixtures in Slit Pores; 2: Mixtures of Two Centre Ethane with Methane	Roger F. Cracknell; David Nicholson; Nicholas Quirke
177-187	On The Berendsen Thermostat	A. S. Lemak; N. K. Balabaev
189-193	Extension and Simple Proof of Lekner's Summation Formula for Coulomb Forces	René Sperb
195-204	On Multiple Time-step Algorithms and the Ewald Sum	T. Forester; W. Smith
205-219	Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores	Dima E. Ulberg; Keith E. Gubbins
221-230	Pressure Calculation in Molecular Dynamics Simulations of Molecular Crystals	Bouke P. Van Eijck
231-234	On the Maximum Displacement Parameter in Monte Carlo Simulations of Mixtures	Ruben A. Montani
235-240	On the Sampling Method for Grand Canonical Monte Carlo Simulations	Roger F. Cracknell
241	Consequences of Sequential Ca² Occupancy for the Structure and Dynamics of Calbindin_D9K: Computational Simulations and Comparison to Experimental Determinations in Solution (10, 309, (1993))	Ernest L. Mehler; Joseph N. Kushick; Harel Weinstein

Volume 13, Issue 2 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 13, Number 2
77-99	Molecular Dynamics Simulations of Langmuir-Blodgett Monolayers with Explicit Head-group Interactions	K. S. Kim; M. A. Moller; D. J. Tildesley; N. Quirke
101-114	Molecular Dynamics of Langmuir-Blodgett Films: II. Bilayers	K. S. Kim; D. J. Tildesley; N. Quirke
115-160	Grand Canonical Ensemble Monte Carlo Simulations of Donnan Potentials, Nonelectroneutrality, Activity Coefficients and Excess Energy in Spherical Charged or Uncharged Pores with Restricted Primitive Model Electrolytes	Sergio Roberto Rivera; Torben Smith Søsrensen

Volume 13, Issue 1 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 13, Number 1
1-9	Optimisation of the Ewald Sum for Large Systems	David Fincham
11-24	Phase Diagrams of Diatomic Molecules Using the Gibbs Ensemble Monte Carlo Method	G. Galassi; D. J. Tildesley
25-38	A Comparision of Methods for Computing Transition Rates from Molecular Dynamics Simulation	Yuhong Zhang; Richard W. Pastor
39-46	The Second Virial Coefficients for Water from Monte Carlo Integration Using Reduced Effective Charges	Y. C. Kong; D. Nicholson; N. G. Parsonage
47-60	Molecular Dynamics Simulation of Platinum Particles Between Graphite Walls	Steven Y. Liem; Kwong-Yu Chan; Robert F. Savinell
61-75	Algorithm to Compute the Free Area in a 2-D Configuration of Anisotropic Particles	S. M. Ricci; J. Talbot; P. Viot

Volume 12, Issue 3-6 (1994)

a	Editorial board page for “Molecular Simulation”, Volume 12, Number 3-6
155	Guest Editorial	Y. Hiwatari
157-166	A First-Passage Time Approach to Diffusion in Liquids and Superionic Conductors	Yutaka Kaneko; Toyonori Munakata
167-176	Molecular Dynamics Study of BaB₂O₄ in Crystalline and Molten States	Hiroshi Ogawa; Yoshio Waseda; Susumu Takeda
177-186	An Interatomic Potential Model for H₂O: Applications to Water and Ice Polymorphs	Naoki Kumagai; Katsuyuki Kawamura; Toshio Yokokawa
187-195	Effective Interatomic Interactions in Liquid Metals	J. Chihara; M. Ishitobi
197-210	Long Memory Effects in the Stress Correlation Function	Toyoaki Naitoh; Matthieu H. Ernst
211-217	Evaporation and Condensation at a Liquid Surface of Methanol	Mitsuhiro Matsumoto; Yosuke Kataoka
219-226	Brownian Dynamics Simulation of DNA Gel Electrophoresis	Mitsuhiro Matsumoto; Masao Doi
227-239	Molecular Dynamics Study of High Temperature Phase-Separation in a H₂O/N₂ Mixture with Exp-6 Interactions	Mitsuo Koshi; Hiroyuki Matsui
241-252	On the Stability of Clathrate Hydrates Encaging Polar Guest Molecules: Contrast in the Hydrogen Bonds of Methylamine and Methanol Hydrates	Kenichiro Koga; Hideki Tanaka; Koichiro Nakanishi
253-270	Molecular-Dynamics Simulations for the Density Autocorrelation Function in a Supercooled Fluid Phase	K. Uehara; T. Muranaka; H. Miyagawa; M. Takasu; Y. Hiwatari
271-289	An Application of Classical Molecular Dynamics Simulation and AB Initio Density-Functional Calculation in Surface Physics	H. Rafii-Tabar; H. Kamiyama; Y. Maruyama; K. Ohno; Y. Kawazoe
291-298	The Spherical Expansion of H₂ Dimer Interaction Energy by Double Symmetry-Adapted Perturbation Theory	Masanori Tachikawa; Kazunari Suzuki; Kaoru Iguchi; Tomoo Miyazaki
299-304	The Role of Molecular Dynamics Simulations for the Study of Slow Dynamics	T. Odagaki; J. Matsui; K. Uehara; Y. Hiwatari
305-316	Calculation of the Generalized Susceptibility for a Highly Supercooled Fluid Through Molecular-Dynamics Simulation	J. Matsui; H. Miyagawa; T. Muranaka; K. Uehara; T. Odagaki; Y. Hiwatari
317-327	The Stability of Clathrate Hydrates: Temperature Dependence of Dissociation Pressure in Xe and Ar Hydrate	Hideki Tanaka; Koichiro Nakanishi
329-341	Molecular Dynamics Study of the Diffusion of Hydrogen in Solid Palladium	Tadashi Muranaka; Kentarou Uehara; Masako Takasu; Yasuaki Hiwatari
343-353	A New Potential Model for Carbon Dioxide from AB Initio Calculations	Krzysztof B. Domański; Osamu Kitao; Koichiro Nakanishi

Volume 12, Issue 3-6 (1994)

355-363	A Monte Carlo Study of the Argon Fluid Around a Benzene Molecule	Jun-Wei Shen; Osamu Kitao; Koichiro Nakanishi
365-381	Dynamical Properties of Condensed Charged Polymer Melts	Tadashi Hasegawa; Jun Takashima; Masako Takasu; Yasuaki Hiwatari
383-391	Intermolecular Interaction of Fluoro Propanes	Ryoichi Yamamoto; Osamu Kitao; Koichiro Nakanishi
393-396	Monte Carlo Simulation of Nonionic Surfactants at the Oil-Water Interface	Maki Ito; Terence Cosgrove
397-406	Molecular Dynamics Simulation of Nucleation and Growth of a Binary Quasicrystal	Hideki Tanaka; Yasushi Sasajima; Minoru Ichimura; Masanori Itaba; Satoru Ozawa
407-420	Computer Simulation of the Film Growth Process on the Two-Dimensional Penrose Pattern
421-430	Numerical Calculation of the Bridge Function for Soft-Sphere Supercooled Fluids via Molecular Dynamics Simulations	Shaw Kambayashi; Yasuaki Hiwatari
431-434	Molecular Dynamics Simulations of NaCl-type Solid Solution Crystals: The First Application of Molecular Dynamics to Solid Solutions	Tadashi Akamatsu; Masaomi Fukuhama; Hidemoto Nukui; Katsuyuki Kawamura
435-439	Irreversibility and Interatomic Potentials in One-dimensional Lattice Models	Masahiko Machida; Hideo Kaburaki
441-444	Computer Simulation of Two-Dimensional Continuum Flows by the Direct Simulation Monte Carlo Method	Hideo Kaburaki; Mitsuo Yokokawa

Volume 12, Issue 2 (1994)

a-b	Editorial board page for “Molecular Simulation”, Volume 12, Number 2
75	Guest Editorial	C. R. A. Catlow
77-87	Classical and Quantum Simulations of Yttrium Cuprate Properties	Roger C. Baetzold
89-100	Oxygen Interstitial Defects in High-T_c Oxides	N. L. Allan; W. C. Mackrodt
101-113	Dopant Effects in the 1–2–3 Superconductor	M. Saiful Islam
115-126	Molecular Dynamics Simulation of High-T_c Superconductors	X. Zhang; C. R. A. Catlow
127-139	A Study of Thin Film YBa₂Cu₃O_6.5/MgO Interfaces Using a Near Coincidence Site Lattice Theory with Atomistic Simulation	D. C. Sayle; S. C. Parker; J. H. Harding
141-153	A Computational Study of Oxygen Ordering in YBa₂Cu₃O_z and its Relation to Superconductivity	G. Ceder

Volume 12, Issue 1 (1994)

a-b	Editorial board page for “Molecular Simulation”, Volume 12, Number 1
1-21	Molecular Dynamics and Hypernetted Chain Equation Studies of Soft Core Repulsions in Electrolyte Solutions	Lianrui Zhang; M. Jinno; H. Ted Davis; Henry S. White
23-31	Scaled Particle Theory and the Efficient Calculation of the Chemical Potential of Hard Spheres in the NVT Ensemble	S. Labík; W. R. Smith
33-48	Rotational Motion of Linear Molecules in Three Dimensions. A Path-Integral Monte Carlo Approach	D. Marx
49-56	Parallel Computation of the Matrix of the Chemical Distances for Defective Graphs	Ottorino Ori; Giulio Destri; Paolo Marenzoni
57-71	A Molecular Dynamics Simulation of Pressure Induced Liquid-Plastic Phase Transition of Pure Cyclohexane and Cyclohexane in Silica Cavities	A. Bródka
73	Correction

Volume 11, Issue 6 (1993)

a-b	Editorial board page for “Molecular Simulation”, Volume 11, Number 6
321-336	Computer Simulation of Molecular Motions in Liquids: Infrared Spectra of Water and Heavy Water	J. Martí; J. A. Padró; E. Guardia
337-344	Monte Carlo Simulation of Polyampholyte Chains	Aguinaldo Robinson De Souza; Léo Degrève
345-363	The Investigation of Spatial Correlations in Liquid Phosphorus by Reverse Monte Carlo Calculations	M. Scheidler; A. N. North; J. C. Dore
365-372	Parallel Computation of the Matrix of the Chemical Distances on the Connection Machine	Ottorino Ori; Paolo Marenzoni
373-393	Brownian Dynamic Simulation of Restricted Molecular Diffusion. The Symmetric and Deformed Cone Models	I. I. Fedchenia; P. -O. Westlund; U. Cegrell
395-397	The Effect of the Combined Volume on the Efficiency of Gibbs Ensemble Simulations	Mihaly Mezei

Volume 11, Issue 5 (1993)

a-b	Editorial board page for “Molecular Simulation”, Volume 11, Number 5
251-265	Structural Modelling of Vanadium Pentoxide	A. Dietrich; C. R. A. Catlow; B. Maigret
267-303	Direct Calculation of the Electric Potential Distributions around Ions from High Precision Canonical Ensemble Monte Carlo Simulations of Some Primitive Model Electrolyte Systems	Torbens Smith Øsrensen
305-319	The Lennard-Jones Fluid Revisited: Computer Simulation Results	Jiří Kolafa; Horst L. Vörtler; Karel Aim; Ivo Nezbeda

Volume 11, Issue 2-4 (1993)

a	Editorial board page for “Molecular Simulation”, Volume 11, Number 2-4
91	Guest Editorial	P. Clancy
93-104	Molecular Dynamics Study of Nitrogen in Slit Micropores	P. Ravi; S. Murad
105-120	An Investigation of Adsorption-Induced Smoothing Mechanisms in Pt/Pt(111) Homoepitaxy	Ruoping Wang; Kristen A. Fichthorn
121-144	Solid/Liquid Cluster Recognition in Heterogeneous Systems	Michael J. Uttormark; Michael O. Thompson; Luis A. Báez; Paulette Clancy
145-161	Quantized Water Clusters Around Apolar Molecules	Jinping Long; E. Dendy Sloan Jr.
163-175	Structure of Mixed Solvent Electrolyte Solutions via Gibbs Ensemble Monte Carlo Simulation	Ariel A. Chialvo; Peter T. Cummings
177-185	Monte-Carlo Calculations for Methane and Argon over a Wide Range of Density and Temperature, Including the Two-Phase Vapor-Liquid Region	T. Hauschild; J. M. Prausnitz
187-204	Mechanistic Modelling of Polymer Pyrolysis Using Monte Carlo Methods	C. Libanati; L. Broadbelt; C. Lamarca; M. T. Klein; S. M. Andrews; R. J. Cotter
205-228	Computational Identification of Conjugate Paths for Estimation of Properties of Organic Compounds	Suzanne E. Prickett; Leonidas Constantinou; Michael L. Mavrovouniotis
229-241	The Calculation of 3D Solubility Parameters Using Molecular Models	Tom A. Kavassalis; Phillip Choi; Alfred Rudin
243-250	Estimation of Solvent Diffusion Coefficients Using Molecular Dynamics Simulations	James P. Bareman; Robert I. Reid; Andrew N. Hrymak; Tom A. Kavassalis

Volume 11, Issue 1 (1993)

a	Editorial board page for “Molecular Simulation”, Volume 11, Number 1
1-65	High Precision Canonical Ensemble Monte Carlo Simulations of Very Dilute, Primitive Z:Z and 2:1 Electrolytes and of Moderately Concentrated 1:1 Electrolyte Mixtures	Torben Smith Sørensen
67-77	Multiple Time Steps: Limits on the Speedup of Molecular Dynamics Simulations of Aqueous Systems	Joshua L. Scully; Jan Hermans
79-89	Leapfrog Rotational Algorithms for Linear Molecules	David Fincham

Volume 10, Issue 2-6 (1993)

a	Editorial board page for “Molecular Simulation”, Volume 10, Number 2-6
73-74	Editorial	W. F. Van Gunsteren
75-95	A CHARMm Based Force Field for Carbohydrates Using the CHEAT Approach: Carbohydrate Hydroxyl Groups Represented by Extended Atoms	Peter D. J. Grootenhuis; Cornelis A. G. Haasnoot
97-120	An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations	Pieter F. W. Stouten; Cornelius Frömmel; Haruki Nakamura; Chris Sander
121-149	Protein Structure Prediction with a Combined Solvation Free Energy-Molecular Mechanics Force Field	Celia A. Schiffer; James W. Caldwell; Peter A. Kollman; Robert M. Stroud
151-174	Application of Systematic Conformational Search to Protein Modeling	Robert E. Bruccoleri
175-210	Predicting the Structure of the Flavodoxin from Eschericia coli by Homology Modeling, Distance Geometry and Molecular Dynamics	T. F. Havel
211-223	The Mechanisms of Action and Inhibition of Pancreatic Lipase and Acetylcholinesterase: A Comparative Modeling Study	K. Gubernator; H. J. Ammann; C. Broger; D. Bur; D. M. Doran; P. R. Gerber; K. Müller; Th. M. Schaumann
225-239	Calculation of Solvation Free-Energy Differences for Large Solute Change from Computer Simulations with Quadrature-Based Nearly Linear Thermodynamic Integration	Mihaly Mezei
241-253	Hysteresis and Statistical Errors in Free Energy Perturbation L to D Amino Acid Conversion	Olle Edholm; Indira Ghosh
255-276	Free Energy Perturbations in Ribonuclease T₁ Substrate Binding. A Study of the Influence of Simulation Length, Internal Degrees of Freedom and Structure in Free Energy Perturbations	Arne Elofsson; Lennart Nilsson
277-289	Molecular Dynamics Simulation of Substrate-Enzyme Interactions in the Active Site Channel of Superoxide Dismutase	Yat-Ting Wong; Terry W. Clark; Jian Shen; J. Andrew McCammon
291-308	Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin	J. Schlitter; M. Engels; P. Krüger; E. Jacoby; A. Wollmer
309-334	Consequences of Sequential Ca² Occupancy for the Structure and Dynamics of Calbindin_D9K: Computational Simulations and Comparison to Experimental Determinations in Solution	Ernest L. Mehler; Joseph N. Kushick; Harel Weinstein
335-362	Lipid Membrane Structure and Dynamics Studied by All-Atom Molecular Dynamics Simulations of Hydrated Phospholipid Bilayers	Terry R. Stouch
363-375	Combination of Neutron Scattering and Molecular Dynamics to Determine Internal Motions in Biomolecules	J. C. Smith; G. R. Kneller
377-395	Crystallographic Refinement and Structure-Factor Time-Averaging by Molecular Dynamics in the Absence of a Physical Force Field	Piet Gros; Wilfred F. Van Gunsteren

Volume 10, Issue 1 (1993)

a-b	Editorial board page for “Molecular Simulation”, Volume 10, Number 1
1-11	Non-Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Carbon Dioxide/Ethane Mixtures	B. Y. Wang; P. T. Cummings
13-17	On the Implementation of Friedman Boundary Conditions in Liquid Water Simulations	Anders Wallqvist
19-26	Glass Transition Temperatures Studied by MD Simulation of Some Alkali Metasilicates	Junko Habasaki; Isao Okada; Yasuaki Hiwatari
27-39	Molecular Dynamics Simulation of CaF₂ Structure in Crystalline, Superionic and Molten Phases	Zhaonian Cheng; Jing Chang; Zhengming Jia; Nianyi Chen
41-59	Structural Properties of Stage-2 Alkali-Metal Graphite Interclation Compounds A Molecular Dynamics Study	Tahir Ça�in; Surajit Sen; Hyangsuk Seong; S. D. Mahanti
61-65	Simulation of Bimolecular Reactions Synthesis of the Encounter and Reaction Steps	Brock A. Luty; J. Andrew McCammon
67-71	The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions	W. Smith; D. Fincham

Volume 9, Issue 6 (1993)

369-383	Theoretical Calculation of a Solution Phase Torsional Free Energy Profile. π-Ethylimidazole in Water	David R. Lowis; Jonathan W. Essex; W. Graham Richards
385-400	A New Approach to the Quantum Modelling of Biochemicals	D. Wallace; A. M. Stoneham; A. Testa; A. H. Harker; Marta M. D. Ramos
401-415	A Study of Conformational Equilibria in Chain Molecules. I. Liquid n-Butane	Haruhisa Hayashi; Hideki Tanaka; Koichiro Nakanishi
417-424	Equations of Motion and Energy Conservation in Molecular Dynamics	G. E. Norman; V. Yu. Podlipchuk; A. A. Valuev
425-445	Space and Time Correlations in 2:1 and 2:2 Electrolyte Solutions	Léo Degrève

Volume 9, Issue 5 (1992)

307-310	Number Dependence of Viscosity in Two Dimensional Fluids	L. M. Hood; Denis J. Evans; S. T. Cui
311-318	Computer-Simulation of De-Hydration in Zeolites: First Steps in a Complex Problem	A. J. Richards; P. Barnes; S. E. Tarling; G. Aloisi
319-326	Molecular Dynamics Simulation of Alkali Silicates Based on the Quantum Mechanical Potential Surfaces	Junko Habasaki; Isao Okada
327-349	Calculation of the Coulomb Interactions in Condensed Matter Simulation	Z. A. Rycerz
351-368	Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems	Jiri Kolafa; John W. Perram

Volume 9, Issue 4 (1992)

247-255	Simulation of Confined Primitive Electrolytes: Application of a New Method of Summing the Coulomb Field	Lianrui Zhang; Henry S. White; H. Ted Davis
257-267	Theoretical Calculation of the Liquid—Vapor Coexistence Curve of Water, Chloroform and Methanol with the Cavity-Biased Monte Carlo Method in the Gibbs Ensemble	Mihaly Mezei
269-283	Minimization of Periodic-Boundary-Induced Strain in Interface Simulations	Barry C. Bolding; Emily A. Carter
285-306	Monte Carlo-Self Consistent Field Study of the Symmetrical Models of Polyelectrolytes	P. N. Vorontsov-velyaminov; A. P. Lyubartsev

Volume 9, Issue 3 (1992)

179-192	Molecular Dynamics Simulation of Two Dimensional Flow Past a Plate	S. T. Cui; Denis J. Evans
193-200	Rapid Calculation of Any Dielectric Function for Molecular Dynamics Simulations of Biological Macromolecules	M. Toulouse; V. Fritsch; E. Westhof
201-211	Statistical Errors in Constrained Molecular Dynamics Calculations of the Mean Force Potential	E. Guardia; R. Rey; J. A. Padro
213-222	Handscomb Monte-Carlo Method for S = 1/2 Transverse Ising Model	I. V. Rozhdestvensky; I. A. Favorsky
223-238	Gibbs Ensemble Calculations with an Equation of State: An Application to Vapor-Liquid Equilibria	D. M. Tsangaris; P. D. McMahon
239-245	Thermal Conductivity of Mixtures of Polyatomic Fluids Using Nonequilibrium Molecular Dynamics	P. Ravi; S. Murad

Volume 9, Issue 2 (1992)

81	Guest Editorial	N. L. Allan
83-98	Computer Simulation of Surface Segregation	P. R. Kenway; P. M. Oliver; S. C. Parker; D. C. Sayle; T. X. T. Sayle; J. O. Titiloye
99-113	Molecular Dynamics Simulations of Polyacetylene	G. Sesé; C. R. A. Catlow; B. Vessal
115-128	Differences Between High-T_c Oxides Containing Six-, Five-, Four- And Two-Fold Coordinated Copper	N. L. Allan; P. S. Baram; W. C. Mackrodt; M. J. Turner
129-141	Computer Modelling of Phosphate Biominerals: Parameterisation for Perfect Lattice Calculations	M. G. Taylor; K. Simkiss; M. G. B. Drew; P. C. H. Mitchell; M. Leslie
143-159	Molecular Mechanics Studies of Molybdenum Disulphide Catalysts Parameterisation of Molybdenum and Sulphur	Thierry M. Brunier; Michael G. B. Drew; Philip C. H. Mitchell
161-169	Polar Solids at High Pressure: NaF	N. L. Allan; M. Braithwaite; D. L. Cooper; W. C. Mackrodt; B. Petch
171-174	The Derivation of Shell Model Potentials for MgCl₂ From Ab Initio Theory	N. M. Harrison; M. Leslie
175-177	A Transferable Interatomic Potential for Calcium Carbonate	R. A. Jackson; G. D. Price

Volume 9, Issue 1 (1992)

1-23	Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review	Athanassios Z. Panagiotopoulos
25-39	Molecular Dynamics Simulation of Linear Polymers in a Solvent	W. Smith; D. C. Rapaport
41-47	Modelling Viscous Fingering on a Parallel Computer	D. L. Baker; C. C. Matthai; N. M. Stephens
49-63	A Molecular Dynamics Study for Lithium Metasilicate: Liquid and Quenched Supercooled States	J. Habasaki; I. Okada; Y. Hiwatari
65-79	Host-Dopant Interactions in Ion-Doped Polymers	J. Corish; V. C. A. Hanratty; D. A. Morton-blake; F. Bénière

Volume 8, Issue 6 (1992)

a-b	Editorial board page for “Molecular Simulation”, Volume 8, Number 6
321-333	Molecular Dynamics Simulations of Proteins in Water Without the Truncation of Long-range Coulomb Interactions	Minoru Saito
335-344	On the Bond-angle Distributions in Liquids and Liquid Solutions	M. Canales; J. A. Padró
345-350	Computer Modelling of Elastic Properties of LaF₃ Using Free Energy Minimisation Techniques	P. E. Ngoepe; S. C. Parker
351-360	Stillinger-Weber Type Potentials in Monte Carlo Simulation of Amorphous Silicon	Gülay Dereli
361-387	Molecular Dynamics Simulations in Heterogeneous Dielectrica and Debye-Hückel Media - Application to the Protein Bovine Pancreatic Trypsin Inhibitor	C. Niedermeier; K. Schulten

Volume 8, Issue 3-5 (1992)

a	Editorial board page for “Molecular Simulation”, Volume 8, Number 3-5
145-164	Anisotropic Site-Site Potentials in Molecular Dynamics	P. M. Rodger; A. J. Stone; D. J. Tildesley
165-178	Leapfrog Rotational Algorithms	David Fincham
179-195	Molecular Dynamics Study of Li₂SiO₃ in the Liquid and Glassy States	Junko Habasaki; Isao Okada
197-213	Ewald Summation in the Molecular Dynamics Simulation of Large Ionic Systems The Cohesive Energy	Z. A. Rycerz; P. W. M. Jacobs
215-226	MD Simulations of Liquids with T_d, O_h Molecular Symmetry A Two Model Potentials Approach	Hubert Stassen; Jannis Samios; Thomas Dorfmüller
227-238	Chemical Potential, Partial Enthalpy and Partial Volume of Mixtures by NPT Molecular Dynamics	David M. Heyes
239-247	Efficient Test Molecule Sampling in Molecular Simulation	G. L. Deitrick; L. E. Scriven; H. T. Davis
249-263	On the Efficiency of Vectorized Molecular Dynamics Algorithms of Order N	Zbigniew A. Rycerz; Patrick W. M. Jacobs
265-271	IFS-Simulation of Transport Phenomena on Complex Fractal Media	Massimiliano Giona
273-283	Computer Simulation of Liquid Methanol II. System Size Effects	J. Casulleras; E. Guardia
285-295	System Relaxation and Thermodynamic Integration	Jürgen Schlitter; Dirk Husmeier
297-304	Calculation of Vapour-Liquid Equilibria of Lennard-Jones Binary Systems by the Gibbs Ensemble Monte Carlo Simulation	Toru Nishimura; Koichiro Nakanishi
305-319	Microcomputers Against Supercomputers? On Geometric Partition of the Computational Box for Vectorized MD Algorithms	Jacek Kitowski; Jacek Mośiński

Volume 8, Issue 1-2 (1991)

a	Editorial board page for “Molecular Simulation”, Volume 8, Number 1-2
i-ii	Editorial	K. E. Gubbins
1-22	Large Scale Computer Simulations of Static and Dynamic Properties of Disordered Materials	Sepehr Arbabi; Muhammad Sahimi
23-50	Monte Carlo Simulations of Adsorption of Non-polar and Polar Molecules in Zeolite X	Fokion Karavias; Alan L. Myers
51-72	Monte Carlo Simulation of Binary Gas Adsorption in Zeolite Cavities	Fokion Karavias; Alan L. Myers
73-92	Molecular Simulations of Methane Adsorption in Silicalite	Randall Q. Snurr; R. Larry June; Alexis T. Bell; Doros N. Theodorou
93-117	Dynamical Studies of Translational and Rotational Hindrance of A Needle Fluid in Random Porous Media	K. Raghavan; J. M. D. Macelroy
119-132	Behavior of Aromatic Molecules in Silicalite by the Direct Integration of the Configurational Integral	Orhan Talu
133-144	Computer Simulation of the Liquid-Vapor Interface in Two Dimensions Temperature and Size Dependences	K. P. Shukla; M. Robert

Volume 7, Issue 5-6 (1991)

a	Editorial board page for “Molecular Simulation”, Volume 7, Number 5-6
i-ii	Editorial	K. E. Gubbins
265-283	A Study of Solute-Solvent Interactions at Infinite Dilution via the Coupling Parameter Approach	Ariel A. Chialvo; Pablo G. Debenedetti
285-302	Solid-Fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation	David A. Kofke
303-323	Nonequilibrium Molecular Dynamics Simulations of n-Butane and Isobutane Viscosity	Richard L. Rowley; James F. Ely
325-334	Thermal Conductivity of Continuous, Semi-continuous and Discrete Mixtures using Nonequilibrium Molecular Dynamics	P. Ravi; S. Murad
335-355	Picosecond Laser Processing of Copper and Gold A Computer Simulation Study	Clifton F. Richardson; Paulette Clancy
357-385	A Molecular Simulation of A Liquid-crystal Model Bulk and Confined Fluid	Manoj K. Chalam; Keith E. Gubbins; Enrique De Miguel; Luis F. Rull

Volume 7, Issue 3-4 (1991)

a	Editorial board page for “Molecular Simulation”, Volume 7, Number 3-4
135-153	Multicomputer Molecular Dynamics Simulation using Distributed Neighbour Lists	D. Fincham; P. J. Mitchell
155-169	Computer Simulation of Liquid Methanol I. Molecular Dynamics on a Supernode Transputer Array	J. Casulleras; E. Guardia
171-179	“Checker Board” Periodic Boundary Conditions in Molecular Dynamics Codes	Witold Dzwinel; Jacek Kitowski; Jacek Mościński
181-194	On the Use of United Atoms in Statistical Mechanical Simulations of Biomolecules	Olle Teleman; Peter Ahlström; Bo Jönsson
195-204	Intermolecular Potential Variation due to Intramolecular Rotation in Molecules	Anders Wallqvist
205-219	Calculation of the Scattering Pseudopotential for the Helium Atom Free Thermalized Positron using Quantum Path Integral Monte Carlo Method	S. V. Shevkunov; O. M. Roshchinenko; P. N. Vorontsov-Velyaminov
221-239	Equilibrium Molecular Dynamics Computer Simulations of the Transport Coefficients of Ar-CH₄ Mixtures	David M. Heyes; Steve R. Preston
241-247	Simulation of Restricted Self-diffusion	L. Coppola; S. Di Gregorio; G. A. Ranieri; G. Rocca
249-262	Path Integral Monte Carlo Simulation of an Electron Pair in a Cavity, Paramagnetic Susceptibility and Other Canonical Properties	S. V. Shevkunov; P. N. Vorontsov-Vèlyaminov

Volume 7, Issue 1-2 (1991)

a-b	Editorial board page for “Molecular Simulation”, Volume 7, Number 1-2
1-42	Molecular Dynamics on the Connection Machine using Fortran	B. Boltjes; S. W. De Leeuw
43-57	A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution	M. M. Probst; E. Spohr; K. Heinzinger; P. Bopp
59-69	Systolic Loop Methods for Molecular Dynamics Simulation, Generalised for Macromolecules	A. R. C. Raine
71-88	Nonadditive Monte Carlo Simulation of Liquid Hydrogen Chloride Difference Algorithm and Parallel Implementation	O. Steinhauser; S. Boresch; H. Bertagnolli
89-96	An MD Study of SF₆ and Finite Size Annealing	Lu Hua; G. Stuart Pawley
97-103	A Modified Gibbs Ensemble Method for Calculating Fluid Phase Equilibria	D. M. Tsangaris; P. D. McMahon
105-112	Methods for Minimizing Errors in Linear Thermodynamic Integration	Jürgen Schlitter
113-119	Superposition of Molecular Structures using Quaternions	Gerald R. Kneller
121-134	A Molecular Dynamics Simulation Study of the Density and Temperature Dependence of Self-diffusion in a “Sphere-cylinder” Micropore	T. Demi; D. Nicholson

Volume 6, Issue 4-6 (1991)

a-b	Editorial board page for “Molecular Simulation”, Volume 6, Number 4-6
i-ii	Guest Editorial	K. Nakanishi
191-198	Monte Carlo Simulation Study of Free Energy Curves for Electron Transfer Reactions in Polar Solutions by considering the Electronic Polarizability	Yasuyo Hatano; Toshiaki Kakitani; Yoshitaka Enomoto; Akira Yoshimori
199-220	Equilibrium Properties of a Charged Polymer Chain with Short Range Interactions Two-dimensional Monte Carlo Studies	J. Takashima; M. Takasu; Y. Hiwatari
221-226	Fluctuations in Potential and Dynamics of Molecules in Liquids	Akio Morita
227-238	Pressure-induced Structural Transformations in Framework Crystal Structures A Molecular Dynamics Study of Silica	Shinji Tsuneyuki; Hideo Aoki; Yoshito Matsui
239-244	Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO₂	Masanori Matsui; Masaki Akaogi
245-255	A Molecular Dynamics Simulation of Na₂O·2SiO₂ - K₂ O·2SiO₂ Melts—Effect of Basic Cell Size	Katsuyuki Kawamura
257-264	Molecular Dynamics Simulation of a Molten Mixture of Lithium Bromide and Lithium Iodide	S. Itoh; T. Matsuzawa; M. Konagai; K. Takahashi
265-273	Molecular Dynamics Studies on Molten Alkali Hydroxides. III. One-particle Dynamics of Ions in Molten LiOH	Susumu Okazaki; Isao Okada
275-289	Monte Carlo Simulation of Liquid Water and an Evaluation of Thermodynamic Properties	Kazuhiko Honda; Kazuo Kitaura; Kichisuke Nishimoto
291-298	Thermodynamic Study of a Model Monomer-Dimer System by the Monte Carlo Method	Koichi Sumi; Hiroyuki Ohji; Sachio Murakami; Ichiro Fujihara
299-310	Monte Carlo Study of the Self-association of Methanol in Benzene	Y. Adachi; K. Nakanishi
311-324	Molecular Dynamics Simulations on Aqueous Solutions of Rare Gases	Hideki Tanaka; Koichiro Nakanishi
325-332	Monte-Carlo Simulations of the Growth of Thin Metal Films and Oscillation of Surface Step Density	T. Kaneko; R. Yamamoto
333-342	Molecular Dynamics Study of the Thin Film Formation Process	Yasushi Sasajima; Koichi Suzuki; Satoru Ozawa; Ryoichi Yamamoto
343-352	A Computer Simulation of the Crack Propagation Process	Keisuke Hata; Tadayoshi Takai; Kazumi Nishioka
353-362	Molecular Dynamics of Radiation Damage in Amorphous Pd₈₀Si₂₀ Alloy using N Ions	Yoshihiro Okamoto; Ryuzo Takagi; Kazutaka Kawamura
363-366	The Fourth Symposium on Molecular Simulation

Volume 6, Issue 1-3 (1991)

a	Editorial board page for “Molecular Simulation”, Volume 6, Number 1-3
1-4	Convergence of the Chemical Potential in Aqueous simulations	Michael Mazor; B. Montgomery Pettitt
5-26	Grand Molecular Dynamics: A Method for Open Systems	Tahir Çagin; B. Montgomery Pettitt
27-49	Reaction Field Simulations of Monatomic and Diatomic Dipolar Fluids	Berthold Saager; Johann Fischer; Martin Neumann
51-87	Large Scale Molecular Dynamics on Parallel Computers using the Link-cell Algorithm	M. R. S. Pinches; D. J. Tildesley; W. Smith
89-101	Convergence Properties of Monte Carlo Simulations on Fluids	Jiří Kolafa
103-119	Monte Carlo Simulation of Tetrahedral Chains II: Properties of “First Self-avoiding Walks” and their Usability as Starting Configurations for Dynamic Relaxation Mechanisms	G. Zifferer
121-142	Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions	H. Grubmüller; H. Heller; A. Windemuth; K. Schulten
143-151	Study of Clustering in Nonideal Ion Plasma by a Combined Open Ensemble Monte Carlo - Cluster Expansion Method	A. A. Martsinovski; S. V. Shevkunov; P. N. Vorontsov-Velyaminov
153-162	Direct Sampling of Local Density Fluctuations in Monte Carlo Simulations	Jiří Kolafa
163-173	Simulations of Flexible Manifolds	J. -S. Ho; A. Baumgärtner
175-184	Estimation of Free Energy Systematic Errors in Molecular Simulations of Globular Proteins Surrounded by Finite Water Clusters. One Center Multipole Expansion of Reaction Field Differences	Tomasz A. Wesołowski
185-189	Convergence Behavior in Free Energy Simulations	Mansoor A. S. Saqi; Julia M. Goodfellow

Volume 5, Issue 6 (1991)

a	Editorial board page for “Molecular Simulation”, Volume 5, Number 6
353-361	Molecular Dynamics Simulation on the Connection Machine	A. Windemuth; K. Schulten
363-381	Molecular Dynamics Simulation Studies of the Density and Temperature Dependence of Self-diffusion in a Cylindrical Micropore	T. Demi; D. Nicholson
383-390	Integer Interparticle Distances in Molecular Dynamics Simulation	Witold Dzwinel; Monika Bargieł; Jacek Kitowski; Jacek Mościński
391-403	A New Version of the Insertion Particle Method for Determining the Chemical Potential by Monte Carlo Simulation	Ivo Nezbeda; Jiří Kolafa
405-408	Distance-scaled Force Biased Monte Carlo Simulation for Solutions containing a Strongly Interacting Solute	Mihaly Mezei

Volume 5, Issue 5 (1990)

a	Editorial board page for “Molecular Simulation”, Volume 5, Number 5
263	Editorial	N. Quirke
265-275	Free Energy Calculations of Pharmaceutically Important Properties	Paul M. King; Christopher A. Reynolds; Jonathan W. Essex; Graham A. Worth; W. Graham Richards
277-291	Computer Simulation of Macromolecules	Julia M. Goodfellow
293-306	Brownian Dynamics Simulations of Electro-Rheological Fluids, II Scaling Laws	D. M. Heyes; J. R. Melrose
307-314	Evaluation of a Model Potential Function for Ar Graphite Interaction using Computer Simulation	David Nicholson; Roger F. Cracknell; Neville G. Parsonage
315-328	Mechanisms for Stabilising Water Clathrates	P. Mark Rodger
329-343	Continuum Percolation of 2D and 3D Simple Fluids	D. M. Heyes; J. R. Melrose
345-351	Self Assembly of Bilayers in a Lattice Model of Amphiphile and Solvent Systems	D. Brindle; C. M. Care

Volume 5, Issue 3-4 (1990)

a	Editorial board page for “Molecular Simulation”, Volume 5, Number 3-4
99-117	Solute Trapping at a Rapidly Moving Solid/Liquid Interface for a Lennard-Jones Alloy	Stephen J. Cook; Paulette Clancy
119-132	A New Monte Carlo Method for Direct Calculation of the Critical Size and the Formation Work of a Microdrop	S. V. Shevkunov; P. N. Vorontsov-Velyaminov; A. A. Martsinovski
133-165	Molecular Dynamics Simulation on a Parallel Computer	H. Heller; H. Grubmüller; K. Schulten
167-173	A Monte Carlo Simulation of Nematic and Discotic Ordering in a Polymeric Liquid Crystal	D. R. R. Everitt; C. M. Care
175-179	Computation Confirms Contraction: A Molecular Dynamics Study of Liquid Methanol, Water and a Methanol-Water Mixture	Pieter F. W. Stouten; J. Kroon
181-192	Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water	T. P. Straatsma; J. A. McCammon
193-214	Molecular Dynamics Simulation of the Fast Ion Conductor δ-Bi₂O₃. II. Sub-lattice Structure	D. A. Mac Dónaill; P. W. M. Jacobs; Z. A. Rycerz
215-231	Molecular Dynamics Simulation of the Fast Ion Conductor δ-Bi₂O₃. III. Ionic Motion	D. A. Mac Dónaill; P. W. M. Jacobs; Z. A. Rycerz
233-243	Orthobaric Densities from Simulations of the Liquid Vapour Interface	Amal Lotfi; Jadran Vrabec; Johann Fischer
245-261	Grand Canonical Ensemble Monte Carlo Simulation on a Transputer Array	Stephen J. Zara; David Nicholson

Volume 5, Issue 1-2 (1990)

a	Editorial board page for “Molecular Simulation”, Volume 5, Number 1-2
i-ii	Guest Editorial	A. H. Harker; R. W. Grimes
1-7	Potentials for Molecular Dynamics Simulation of Silicate Glasses	B. Vessal; M. Amini; M. Leslie; C. R. A. Catlow
9-22	The Effect of a Crystalline Environment on Calculated Electron Densities	Robin W. Grimes
23-81	Four Important Factors in the ab initio Determination of Accurate Inter-Ionic Potentials	N. C. Pyper
83-98	Pair Potentials from ab initio Calculations for use in MD Simulations of Molten Alkali Carbonates	G. J. M. Janssen; J. T. W. M. Tissen

Volume 4, Issue 6 (1990)

a	Editorial board page for “Molecular Simulation”, Volume 4, Number 6
349-359	Computer Simulation Study of the Chemical Potential of Argon Adsorbed on Graphite	Ailan Cheng; W. A. Steele
361-369	A New Monte Carlo Simulation Technique for the Study of Epitaxial Crystal Growth	D. A. Faux; C. K. Hall; J. Bernholc
371-398	Isobaric and Isothermal Molecular Dynamics Simulations of Diatomic Systems	Vinayak N. Kabadi; William A. Steele
399-408	Collective Correlation Functions in Shear Flow: A Non-Equilibrium Molecular Dynamics and Group Theory Statistical Mechanics Treatment	M. W. Evans; D. M. Heyes
409-411	Comment on Reverse Monte Carlo Simulation	R. Evans
413	Erratum

Volume 4, Issue 5 (1990)

a	Editorial board page for “Molecular Simulation”, Volume 4, Number 5
i-ii	Guest Editorial	A. H. Harker; R. W. Grimes
255-268	The Practical Calculation of Interionic Potentials	J. H. Harding
269-283	The Practical Calculation of Interionic Potentials in Solids using Electron Gas Theory	N. L. Allan; D. L. Cooper; W. C. Mackrodt
285-291	Interatomic Potentials in Conducting Polymer Systems	D. A. Morton-Blake
293-312	The Spin-coupled Approach to Electronic Structure	David L. Cooper; Joseph Gerratt; Mario Raimondi
313-330	A User's Guide to Polarisabilities and Dispersion Coefficients for Ions in Crystals	P. W. Fowler
331-333	Is Beryllium Carbide Ionic?	P. Tole; P. W. Fowler
335-339	Deriving an Empirical Potential for Ferroelectric LiNbO₃	S. M. Tomlinson; C. R. A. Catlow; H. Donnerberg; M. Leslie
341-346	Interatomic Potentials for Micas	D. R. Collins; C. R. A. Catlow

Volume 4, Issue 4 (1989)

a	Editorial board page for “Molecular Simulation”, Volume 4, Number 4
193-207	Molecular Dynamics Simulations of some Small Organic Molecules Problems and Results of Free Energy Calculations for Conformational Transitions of Ribose, Malic Acid and Tartaric Acids	Pieter F. W. Stouten; Bouke P. Van Eijck
209-227	Can Various Classes of Atomic Configurations (Delaunay Simplices) be Distinguished in Random Dense Packings of Spherical Particles?	V. P. Voloshin; Yu. I. Naberukhin; N. N. Medvedev
229-239	Linked Lists and the Method of Lights in Molecular Dynamics Simulation - Search for the Best Method of Forces Evaluation in Sequential MD Codes	Witold Dzwinel; Monika Bargiel; Jacek Kitowski; Jacek Mościński
241-245	Hexagonal-String Phases in Suspension Flow	Alan J. Hopkins; Fadi S. Jardali; Leslie V. Woodcock
247-250	Dissociation of Au_n (n = 3, 4) Microclusters A Molecular Dynamics Simulation	Ş Katircio�lu; Ş Erkoç
251	Erreta

Volume 4, Issue 1-3 (1989)

a	Editorial board page for “Molecular Simulation”, Volume 4, Number 1-3
1	Guest Editorial	M. P. Allen
3-13	Modelling Studies of Crystalline PEEK	M. A. King; D. J. Blundell; J. Howard; E. A. Colbourn; J. Kendrick
15-26	Simulation of Steady State and Transient Polymer Growth Kinetics. Application to PEEK	G. Goldbeck-Wood; D. M. Sadler
27-35	Thermal Expansion of Ideal Polymer Crystals: Application to Polyethylene	T. H. K. Barron; K. J. Rogers
37-59	Structure-Property Relationships in Liquid Crystals: Can Modelling do Better than Empiricism?	D. A. Dunmur; M. R. Wilson
61-78	Computer Simulation of Liquid Crystal Films	Michael P. Allen
79-94	Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations	M. C. Payne; E. Tarnow; P. D. Bristowe; J. D. Joannopoulos
95-112	Experimental Investigation of the Electronic Structure in Metallic Solids	R. G. Jordan; P. J. Durham
113-120	Ab Initio Calculations of the Structure and Properties of Large Atomic Clusters	R. Jones
121-136	Computer Simulations in Zeolite Catalysis Research	C. J. J. Den Ouden; B. Smit; A. F. H. Wielers; R. A. Jackson; A. K. Nowak
137-151	Experimental and Simulation Studies of Electro-rheology	P. Bailey; D. G. Gillies; D. M. Heyes; L. H. Sutcliffe
153-164	Electronic Structure Calculations of High T_c Materials	W. M. Temmerman; P. A. Sterne; G. Y. Guo; Z. Szotek
165-173	Atomistic Simulation of New Materials: Pitfalls and Promises	A. N. Cormack
175-185	Alkaline Earth Impurity Segregation at the Basal {0001} and Prism {1010} Surfaces of α-Al₂O₃	P. R. Kenway; S. C. Parker; W. C. Mackrodt
187-192	Simulation of Adsorbate-Induced Surface Reconstruction	P. A. D. M. A. Dale; D. W. Bullett

Volume 3, Issue 5-6 (1989)

a	Editorial board page for “Molecular Simulation”, Volume 3, Number 5-6
251-261	A Molecular Dynamics Simulation Study of Rigid and Non-rigid Hard Dumb-bells	M. P. Allen
263-269	On the Accuracy Of Some Common Molecular Dynamics Algorithms	P. Mark Rodger
271-281	Reorientational Correlation Functions, Quaternions and Wigner Rotation Matrices	R. M. Lynden-bell; A. J. Stone
283-300	A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations	Gerald R. Kneller; Alfons Geiger
301-313	Evaluation of the Adaptive Umbrella Sampling Method	Mihaly Mezei
315-323	The Glassy Wall Boundary for Simulations of Inhomogeneous Systems	Heather L. Gordon; Saul Goldman
325-335	Computer-aided Topological Analysis of the Faujasite Lattice II: Monte Carlo Solution for Zeolite-Y	Gianni Melegari; Ottorino Ori
337-342	On the Possibility of Finding a Suitable Potential Model For Liquid CO₂	R. Frattini; D. Gazzillo; M. Sampoli; R. Vallauri
343-344	Minimum Image Convention Coding of Microcomputers	Ulrich K. Deiters

Volume 3, Issue 4 (1989)

a	Editorial board page for “Molecular Simulation”, Volume 3, Number 4
187-200	Computer Simulation by Molecular Dynamics as a Tool for Modelling of Molecular Systems	W. F. Van Gunsteren
201-212	The Force-Biased Algorithm for the Irregular Close Packing of Equal Hard Spheres	J. Mościński; M. Bargieł; Z. A. Rycerz; P. W. M. Jacobs
213-225	Simulations on the Primitive Electrolyte Environment of a High Charge-density Polyelectrolyte. A Sampling Problem and its Solution	Heather Gordon; Saul Goldman
227-233	Test of the Inverse Monte Carlo Method for the Calculation of Interatomic Potential Energies in Atomic Liquids	M. Ostheimer; H. Bertagnolli
235-250	Computer-Aided Topological Analysis of the Faujasite Lattice I: Exact Solution for Zeolite-X	Gianni Melegari; Ottorino Ori

Volume 3, Issue 1-3 (1989)

Industrial Applications of Molecular Simulation—Part II

a	Editorial board page for “Molecular Simulation”, Volume 3, Number 1-3
i-ii	Editorial	N. Quirke
iii	Acknowledgement	N. Quirke; C. R. A. Catlow
1-14	The Computer Simulation of Superconducting Ceramic Oxides	W. C. Mackrodt
15-25	The Computer Simulation of Uranium Dioxide	M. J. Gillan
27-47	Molecular Dynamics Modelling of Polymer Materials	J. H. R. Clarke; D. Brown
49-69	Industrial Applications of Simulation Studies in Solid State Chemistry	C. R. A. Catlow; P. A. Cox; R. A. Jackson; S. C. Parker; G. D. Price; S. M. Tomlinson; R. Vetrivel
71-100	Molecular Design with Transparallel Supercomputers	David N. J. White; J. Noel Ruddock; Paul R. Edgington
101-114	Molecular Dynamics Simulation of Transition Metals as Silicon Substrates	C. C. Matthai
115-121	A Study of the Statistical Mechanics of Sillium	D. Weaire; J. Wejchert; F. Wooten
123-136	Molecular Dynamics Simulation of Silica Glass	B. Vessal; M. Leslie; C. R. A. Catlow
137-154	Generation of Fractal Silicas by Negative Pressure Rupturing of SiO₂ Glass	John Kieffer; C. Austen Angell
155-165	Molecular Dynamics Simulation of the Fast Ion Conductor δ-Bi₂o₃	D. A. MacDónaill; P. W. M. Jacobs; Z. A. Rycerz
167-182	Preliminary Analysis of Water Molecule Distributions in Proteins	Julia M. Goodfellow; Narmada Thanki; Janet M. Thornton
183-186	Atomistic Computer Modelling in Advanced Materials R & D	Malcolm Heggie

Volume 2, Issue 4-6 (1989)

Industrial Applications of Molecular Simulation—Part I

a	Editorial board page for “Molecular Simulation”, Volume 2, Number 4-6
i-ii	Editorial	N. Quirke
iii	Acknowledgement	N. Quirke; C. R. A. Catlow
223-252	The Role of Computer Simulation in Studying Fluid Phase Equilibria	Keith E. Gubbins
253-279	Predicting the Rheology of Complex Fluids	Leslie V. Woodcock
281-300	Microscopic Simulation of Rheology: Molecular Dynamics Computations and Percolation theory	David M. Heyes; John R. Melrose
301-306	Molecular Graphics and the Computer Simulation of Liquid Crystals	M. P. Allen
307-312	A Simulation Study of Ammonium Nitrate in Aqueous Solution	P. A. M. Walker; M. P. Allen
313-351	Simulation Studies of a Lennard-Jones Liquid in Micropores	J. M. D. Macelroy; S. -H. Suh
353-360	Computer Simulation of the Location of Para-Xylene in Silicalite	S. D. Pickett; A. K. Nowak; A. K. Cheetham; J. M. Thomas
361-391	Capillary Condensation: A Molecular Simulation Study	J. P. R. B. Walton; N. Quirke
393-411	Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory	Grant S. Heffelfinger; Ziming Tan; Keith E. Gubbins; Umberto Marini Bettolo Marconi; Frank Van Swol

Volume 2, Issue 3 (1989)

a	Editorial board page for “Molecular Simulation”, Volume 2, Number 3
147-162	Phase Equilibria of Quadrupolar Fluids by Simulation in the Gibbs Ensemble	M. R. Stapleton; D. J. Tildesley; Z. Panagiotopoulos; N. Quirke
163-176	Monte Carlo Simulation of Fluids in Curved Three-dimensional Space	Lisa A. Fanti; Eduardo D. Glandt
177-187	The Dielectric Constant of the TIP4P and SPC Point Charge Models for Water at Ordinary and High Temperatures	Heather Gordon; Saul Goldman
189-199	A New Equilibration Algorithm for Monte Carlo Simulations	E. Yurtsever
201-207	Direct Calculation of the Excess Free Energy of the Dense Lennard-Jones Fluid	Mihaly Mezei
209-216	Monte-Carlo Simulation of Molten CsCl Using a ‘Deformation Dipole’ Polarisable Ion Potential	P. R. Gartrell-mills; R. L. McGreevy
217-221	Monte Carlo Simulations on Mixtures of the Kihara Point-wise and Rod-like Molecules	Ryszard Kantor; Tomášk Boublík

Volume 2, Issue 1-2 (1989)

a	Editorial board page for “Molecular Simulation”, Volume 2, Number 1-2
1-2	Editorial	J. M. Haile
3-14	Self-Diffusion in Electrostatically Stabilized Colloidal Suspensions Using Brownian Dynamics	W. E. Tegrotenhuis; C. J. Radke; M. M. Denn
15-32	Monte Carlo Study of the Buckingham Exponential-six Fluid	Lawrence R. Dodd; Stanley I. Sandler
33-53	Fluctuation Simulations and the Calculation of Mechanical Partial Molar Properties	Pablo G. Debenedetti
55-68	Grand Canonical Monte Carlo Simulation for Solubility Calculation in Supercritical Extraction	M. Nouacer; K. S. Shing
69-88	Monte Carlo Simulations of the Chemical Potential and Free Energy for Trimer and Hexamer Rings	R. E. Randelman; Gary S. Grest; M. Radosz
89-104	Computer Simulation of the Dielectric Properties of Liquid Water	H. J. Strauch; P. T. Cummings
105-145	Simulation of a Hard-Sphere Fluid in Bicontinuous Random Media	I. -A. Park; J. M. D. Macelroy

Volume 1, Issue 6 (1988)

a	Editorial board page for “Molecular Simulation”, Volume 1, Number 6
359-367	Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures	R. L. McGreevy; L. Pusztai
369-383	On the Approximation of Solvent Effects on the Conformation and Dynamics of Cyclosporin A by Stochastic Dynamics Simulation Techniques	Shi Yun-yu; Wang Lu; W. F. Van Gunsteren
385-398	Molecular Dynamics of Coat Proteins of the Human Rhinovirus	Wan F. Lau; B. Montgomery Pettitt; Terry P. Lybrand
399-402	Solvent Effects on the Shape of a Tetramer	P. Padilla; S. Toxvaerd
403-414	On the Atomic Velocities in Molecular and Langevin Dynamics Simulations of Soft-Sphere Systems	M. Canales; J. A. Padró

Volume 1, Issue 5 (1988)

a	Editorial board page for “Molecular Simulation”, Volume 1, Number 5
277-297	Large Timesteps in Molecular Dynamics Simulations	David Macgowan; David M. Heyes
299-307	The Use of Supercomputers and Microcomputers in Computational Chemistry — Job Turnaround Time as a Criterion for the Choice of System	Stephen J. Zara; David Nicholson; James Barber
309-320	Concurrent Molecular Dynamics Simulation of ST2 Water on a Transputer Array	F. Brugè; V. Martorana; S. L. Fornili
321-326	Error Estimation in Molecular Dynamics Experiments with a Tabulated Intermolecular Interaction Potential	M. G. Kiselev; B. G. Abrosimov; I. I. Vaisman; Y. M. Kessler
327-332	Modified Proximity Criteria for the Analysis of the Solvation of a Polyfunctional Solute	Mihaly Mezei
333-343	Effect of Initial Positions on the Simulation of Water Networks in Crystal Hydrates	P. Lynne Howell; Julia M. Goodfellow
345-355	An Efficient Way to Conserve the Total Energy in Molecular Dynamics Simulations; Boundary Effects on Energy Conservation and Dynamic Properties	Olle Teleman

Volume 1, Issue 4 (1988)

a	Editorial board page for “Molecular Simulation”, Volume 1, Number 4
207-224	Computer Simulation Studies of Zeolite Structure	R. A. Jackson; C. R. A. Catlow
225-238	Solute-induced Water Structure: Computer Simulation on a Model System	R. Noto; M. Migliore; F. Sciortino; S. L. Fornili
239-247	New Rigid Body Equations of Motion for Molecular Dynamics	John W. Perram; Henrik G. Petersen
249-270	The Microcrystal Melting Transition	N. Quirke
271-273	A review of: “THE ELEMENTS OF GRAPHING DATA, by William S. Cleveland. Wadsworth Advanced Books and Software, Monterey, California 93940; 1985. ISBN 0-534-03729-1 (cloth). ISBN 0-534-03730-5 (paper). 323 pages.”	J. M. Haile

Volume 1, Issue 3 (1988)

a	Editorial board page for “Molecular Simulation”, Volume 1, Number 3
135-156	Is the Isotropic Atom—Atom Model Potential Adequate?	Sarah L. Price
157-167	Molecular Dynamics Studies of the Dielectric Constant of Dipolar Fluids: Dependence on Molecular Shape	P. A. Wielopolski; E. R. Smith
169-171	A Near-neighbour Algorithm for Metropolis Monte Carlo Simulations	Mihaly Mezei
173-185	A Leap-frog Algorithm for Stochastic Dynamics	W. F. Van Gunsteren; H. J. C. Berendsen
187-206	Computer Simulation of the Structures and Cross Correlation Functions of Spherical-top Molecules in the Liquid State	M. W. Evans; K. N. Swamy; G. C. Lie; E. Clementi

Volume 1, Issue 1-2 (1987)

i	Editorial	N. Quirke; W. F. van Gunsteren; J. M. Haile
a	Editorial board page for “Molecular Simulation”, Volume 1, Number 1-2
1-45	Parallel Computers and Molecular Simulation	David Fincham
47-66	A Monte Carlo Simulation Study of Orientational Domain Clusters in the Planar Quadrupole Model	M. P. Allen; S. F. O'shea
67-77	A Computer Simulation of the Adsorption and Diffusion of Benzene and Toluene in the Zeolites Theta-1 and Silicalite	A. K. Nowak; A. K. Cheetham; S. D. Pickett; S. Ramdas
79-86	Dissipative Irreversibility from Nosé's Reversible Mechanics	W. G. Hoover; H. A. Posch; B. L. Holian; M. J. Gillan; M. Mareschal; C. Massobrio
87-93	The Detailed Balance Energy-scaled Displacement Monte Carlo Algorithm	M. Mezei; K. A. Bencsath; S. Goldman; S. Singh
95-108	Percolation Transition in the Parallel Hard-cube Model Fluid	Frank van Swol; Leslie V. Woodcock
109-120	On the Application of Widom's Test Particle Method to Homogeneous and Inhomogeneous Fluids	Uwe Heinbuch; Johann Fischer
121-131	A Fast-convergent Monte Carlo Method for Surfaces with High Potential Barriers to Movement of Adatoms	Neill M. Clift; Neville G. Parsonage