Molecular Simulation, Volume 38, Issue 2 (2012)

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Molecular Simulation, Volume 38, Issue 2 (2012)

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Original Articles

Article
First principle study of the elastic properties of InGaAs with different doping concentrations of indium
Wenjing Tang, Dechun Li, Shengzhi Zhao, Guiqiu Li & Kejian Yang
Pages: 84-89
Published online: 15 Aug 2011
AbstractforFirst principle study of the elastic properties of InGaAs with different doping concentrations of indium | Full Text | References | PDF (170.2 KB)
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Article
Three-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics
Wen Wen Chen, Derrick Kok Sing Tay, Susanna Su Jan Leong & Sang Kyu Kwak
Pages: 90-101
Published online: 17 Aug 2011
AbstractforThree-dimensional structure of human β-defensin 28 via homology modelling and molecular dynamics | Full Text | References | PDF (764.8 KB)
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Article
A density functional theory study on the Ti/P binary cluster ions
Xiangjun Kuang, Xinqiang Wang & Gaobin Liu
Pages: 102-111
Published online: 12 Aug 2011
AbstractforA density functional theory study on the Ti/P binary cluster ions | Full Text | References | PDF (440.5 KB)
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Article
Bovine pancreatic trypsin inhibitor crystals with different morphologies: a molecular dynamics simulation study
Zhongqiao Hu & Jianwen Jiang
Pages: 112-118
Published online: 12 Aug 2011
AbstractforBovine pancreatic trypsin inhibitor crystals with different morphologies: a molecular dynamics simulation study | Full Text | References | PDF (283.5 KB)
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Article
Local segmental dynamics of cis-1,4-polybutadiene, polypropylene and polyethylene terephthalate via molecular dynamics simulations
David M. Whitley & David B. Adolf
Pages: 119-123
Published online: 12 Aug 2011
AbstractforLocal segmental dynamics of cis-1,4-polybutadiene, polypropylene and polyethylene terephthalate via molecular dynamics simulations | Full Text | References | PDF (226.2 KB)
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Article
Methyl branch effects on rheological behaviours of short-chain polypropylene under steady shear studied via nonequilibrium molecular dynamics simulations
Ying-Mei Tsai & Rong-Yeu Chang
Pages: 124-131
Published online: 27 Sep 2011
AbstractforMethyl branch effects on rheological behaviours of short-chain polypropylene under steady shear studied via nonequilibrium molecular dynamics simulations | Full Text | References | PDF (352.4 KB)
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Article
Water activity coefficients in aqueous amino acid solutions by molecular dynamics simulation: 1. Force field development
Sascha Hempel & Gabriele Sadowski
Pages: 132-138
Published online: 20 Sep 2011
AbstractforWater activity coefficients in aqueous amino acid solutions by molecular dynamics simulation: 1. Force field development | Full Text | References | PDF (181.5 KB)
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Article
Molecular dynamics simulation of intrinsically disordered proteins
Anna Battisti & Alexander Tenenbaum
Pages: 139-143
Published online: 20 Sep 2011
AbstractforMolecular dynamics simulation of intrinsically disordered proteins | Full Text | References | PDF (176.8 KB)
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Article
Dioxygenase from Aspergillus fumigatus MC8: molecular modelling and in silico studies on enzyme–substrate interactions
Krishnankutty Roopesh, Joseph Abhilash, M. Haridas, Abdulhameed Sabu, Perraud Gaime Isabelle, Sevastianos Roussos & Christopher Augur
Pages: 144-151
Published online: 30 Sep 2011
AbstractforDioxygenase from Aspergillus fumigatus MC8: molecular modelling and in silico studies on enzyme–substrate interactions | Full Text | References | PDF (367.1 KB)
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Article
A force field for naproxen
Frank Römer & Thomas Kraska
Pages: 152-160
Published online: 29 Sep 2011
AbstractforA force field for naproxen | Full Text | References | PDF (275.5 KB)
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Article
Molecular dynamics characterisations of the Trp-cage folding mechanisms: in the absence and presence of water solvents
Xiaomin Wu, Gang Yang, Yuangang Zu, Yujie Fu, Lijun Zhou & Xiaohui Yuan
Pages: 161-171
Published online: 07 Oct 2011
AbstractforMolecular dynamics characterisations of the Trp-cage folding mechanisms: in the absence and presence of water solvents | Full Text | References | PDF (555.5 KB)
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