Molecular Simulation, Volume 34, Issue 9 (2008)

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Molecular Simulation, Volume 34, Issue 9 (2008)

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Original Articles

Article
Density functional based treatment of endohedrally hydrogen-doped fullerene, nH2@C60
M.D. Ganji & K. Zare
Pages: 821-828
Published online: 27 Oct 2008
AbstractforDensity functional based treatment of endohedrally hydrogen-doped fullerene, nH2@C60 | PDF (3.2 MB)
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Abstracts

Abstract
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
Pages: 829-835
Published online: 27 Oct 2008
AbstractforMolecular dynamics simulations of carbon nanotube oscillators deformed by encapsulated copper nanowires | Full Text | References | PDF (1.4 MB)
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Original Articles

Article
Molecular simulation of cage occupancy and selectivity of binary THF–H2 sII hydrate
Dong-Hyuk Chun & Tai-Yong Lee
Pages: 837-844
Published online: 27 Oct 2008
AbstractforMolecular simulation of cage occupancy and selectivity of binary THF–H2 sII hydrate | Full Text | References | PDF (5.2 MB)
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Article
Theoretical analysis of the deactivation reactions of triplet state riboflavin by hydroxycinnamic acid derivatives
Hong-Fang Ji & Liang Shen
Pages: 845-847
Published online: 27 Oct 2008
AbstractforTheoretical analysis of the deactivation reactions of triplet state riboflavin by hydroxycinnamic acid derivatives | Full Text | References | PDF (89.6 KB)
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Article
Structure-based virtual screening for glycosyltransferase51
Min Yang, Lu Zhou, Zhili Zuo, Xiangyang Tang, Jian Liu & Xiang Ma
Pages: 849-856
Published online: 27 Oct 2008
AbstractforStructure-based virtual screening for glycosyltransferase51 | Full Text | References | PDF (443.5 KB)
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Article
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
Pages: 857-872
Published online: 27 Oct 2008
AbstractforProteometric modelling of protein conformational stability using amino acid sequence autocorrelation vectors and genetic algorithm-optimised support vector machines | Full Text | References | PDF (814.7 KB)
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Article
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
Pages: 873-877
Published online: 27 Oct 2008
AbstractforA general purpose package (MADFOMS) for predicting the morphologies and powder X-ray diffraction patterns of molecular crystals | Full Text | References | PDF (241.7 KB)
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Article
Density functional studies on the electron affinities of DNA and RNA bases
Pubalee Sarmah & Ramesh C. Deka
Pages: 879-885
Published online: 27 Oct 2008
AbstractforDensity functional studies on the electron affinities of DNA and RNA bases | Full Text | References | PDF (319.5 KB)
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