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Molecular Simulation

Discounted Rate for Members of the ESCMSE
2008 Impact Factor: 1.325 (2009 Thomson Reuters, Journal Citation Reports)
ISSN: 1029-0435 (electronic) 0892-7022 (paper)
Publication Frequency: 15 issues per year
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Original Articles
Folding simulations of three proteins having all α-helix, all β-strand and α/β-structures
Yoshitake Sakae; Yuko Okamoto
First Published on: 10 November 2009
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Analysis of dissociation process for gas hydrates by molecular dynamics simulation
Yoshio Iwai;  Hiroki Nakamura;  Yuki Arai; Yusuke Shimoyama
First Published on: 08 October 2009
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FT-IR, FT-Raman and UV–vis spectra and quantum chemical investigation of carvedilol
Lakshmi Jagannathan;  R. Meenakshi;  S. Gunasekaran; S. Srinivasan
First Published on: 08 October 2009
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Simulation of hydrocarbon molecules' absorption by ultra disperse water medium
A. Y. Galashev
First Published on: 08 October 2009
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Probabilistic models for damage and self-repair in DNA self-assembly
U. Majumder
First Published on: 30 September 2009
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Identification of dynamic structural domains in proteins, analysis of local bond flexibility and application for interpretation of NMR experiments
Maria Stepanova
First Published on: 25 September 2009
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MIA-QSAR modelling of activities of a series of AZT analogues: bi- and multilinear PLS regression
Mohammad Goodarzi; Matheus Puggina de Freitas
First Published on: 23 September 2009
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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
First Published on: 23 September 2009
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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
First Published on: 10 September 2009
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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
First Published on: 10 September 2009
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A molecular simulation of the compatibility of chitosan and poly(vinyl pyrrolidone)
Qiang Yin;  Jian-hui Luo;  Ge Zhou;  Qin-jian Yin; Bo Jiang
First Published on: 10 September 2009
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The activity coefficient of high density systems with hard-sphere interactions: the application of the IGCMC method
S. Lamperski; M. Płuciennik
First Published on: 10 September 2009
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Dynamic properties of methane, water and methane hydrates using computational simulations
F. Castillo-Borja;  R. Vázquez-Román; U. I. Bravo-Sánchez
First Published on: 02 September 2009
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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
First Published on: 02 September 2009
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Molecular simulations of phosphonium-based ionic liquid
Xiaomin Liu;  Guohui Zhou;  Suojiang Zhang; Guangren Yu
First Published on: 27 August 2009
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DNA force-extension curve under uniaxial stretching
Hamid Dalir;  Takasi Nisisako;  Yasuko Yanagida; Takeshi Hatsuzawa
First Published on: 27 August 2009
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Phase behaviour and separation kinetics of symmetric non-additive hard discs
Laura Muñoz-Salazar; Gerardo Odriozola
First Published on: 27 August 2009
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Controlling the secondary-structure-forming tendencies of proteins by a backbone torsion-energy term
Yoshitake Sakae; Yuko Okamoto
First Published on: 27 August 2009
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Performance of rigid water models in the phase transition of clathrates
D. P. Luis;  J. López-Lemus;  M. Mayorga; L. Romero-Salazar
First Published on: 26 August 2009
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Determination method of the balance of the secondary-structure-forming tendencies of force fields
Yoshitake Sakae; Yuko Okamoto
First Published on: 25 August 2009
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Computational modelling and molecular dynamics simulations of a cyclic peptide mimotope of the CD52 antigen complexed with CAMPATH-1H antibody
Athanassios Stavrakoudis
First Published on: 25 August 2009
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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
First Published on: 24 August 2009
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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
First Published on: 20 August 2009
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Local dynamics and structure of the solvated hydroxide ion in water
Song Hi Lee; Jayendran C. Rasaiah
First Published on: 20 August 2009
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Molecular dynamics simulations on polythiophenes for chemical sensing applications
V. D. Ghule;  S. Radhakrishnan;  P. M. Jadhav; T. Soman
First Published on: 20 August 2009
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