Molecular Simulation, Volume 40, Issue 5 (2014)

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Molecular Simulation, Volume 40, Issue 5 (2014)

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Articles

Article
Simulation of separation of C2H6 from CH4 using zeolitic imidazolate frameworks
Haichao Guo, Fan Shi, Zhengfei Ma & Xiaoqin Liu
Pages: 349-360
Published online: 08 Jul 2013
AbstractforSimulation of separation of C2H6 from CH4 using zeolitic imidazolate frameworks | Full Text | References | PDF (1,008.4 KB) | Supplemental
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Article
Molecular dynamics simulation of formation and growth of CdS nanoparticles
Farzaneh Shayeganfar, Zahra Eskandari, M. Reza Rahimi Tabar & Muhammad Sahimi
Pages: 361-369
Published online: 18 Jul 2013
AbstractforMolecular dynamics simulation of formation and growth of CdS nanoparticles | Full Text | References | PDF (421.8 KB)
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Article
Computer simulations of the two-species model for the melting curve maximum
H. Shimizu & Y. Hiwatari
Pages: 370-378
Published online: 13 Sep 2013
AbstractforComputer simulations of the two-species model for the melting curve maximum | Full Text | References | PDF (212.1 KB)
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Article
A density functional theory study of complex species and reactions of Am(III)/Eu(III) with nitrate anions
Juan Xi, Jian-Hui Lan, Gui-Wu Lu, Yu-Liang Zhao, Zhi-Fang Chai & Wei-Qun Shi
Pages: 379-386
Published online: 08 Jul 2013
AbstractforA density functional theory study of complex species and reactions of Am(III)/Eu(III) with nitrate anions | Full Text | References | PDF (259.5 KB)
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Article
Investigation and optimisation of the drying of reduced glutathione by steered molecular dynamics simulation
Daixi Li, Zhen Zhai, Baolin Liu, Baisong Guo, Chunsheng Yang, Yan Zhang, Huaxing Yu & Li Liu
Pages: 387-391
Published online: 09 Jul 2013
AbstractforInvestigation and optimisation of the drying of reduced glutathione by steered molecular dynamics simulation | Full Text | References | PDF (234.7 KB) | Supplemental
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Article
Effect of chirality, length and diameter of carbon nanotubes on the adsorption of 20 amino acids: a molecular dynamics simulation study
Sara Az'hari & Yousef Ghayeb
Pages: 392-398
Published online: 22 Jul 2013
AbstractforEffect of chirality, length and diameter of carbon nanotubes on the adsorption of 20 amino acids: a molecular dynamics simulation study | Full Text | References | PDF (452.6 KB)
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Article
Modelling the effect of a GHz electric field on the dynamics of K+ ions in KcsA potassium channel
M. Sajadi, A. Lohrasebi & H. Rafii-Tabar
Pages: 399-407
Published online: 15 Aug 2013
AbstractforModelling the effect of a GHz electric field on the dynamics of K+ ions in KcsA potassium channel | Full Text | References | PDF (871 KB)
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Article
In silico evidences for the binding of phthalates onto human estrogen receptor α, β subtypes and human estrogen-related receptor γ
M.K. Sarath Josh, S. Pradeep, V.K. Adarsh, K.S. Vijayalekshmi Amma, R. Sudha Devi, S. Balachandran, M.N. Sreejith, U.C. Abdul Jaleel & Sailas Benjamin
Pages: 408-417
Published online: 17 Jul 2013
AbstractforIn silico evidences for the binding of phthalates onto human estrogen receptor α, β subtypes and human estrogen-related receptor γ | Full Text | References | PDF (404.5 KB)
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Article
Inhibitory activity of IAA and IBA against lipoxygenase: in silico and in vitro validation
K.V. Dileep, C. Remya, I. Tintu, M. Haridas & C. Sadasivan
Pages: 418-422
Published online: 22 Jul 2013
AbstractforInhibitory activity of IAA and IBA against lipoxygenase: in silico and in vitro validation | Full Text | References | PDF (217.7 KB)
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Article
Does there exist an intrinsic relationship between the flexibility and self-assembly of pepfactants?
Tailin Guo, Jingyun Yang, Lei Zeng, Huan Wang, Qiao Tong & Xueru Li
Pages: 423-430
Published online: 22 Jul 2013
AbstractforDoes there exist an intrinsic relationship between the flexibility and self-assembly of pepfactants? | Full Text | References | PDF (419.8 KB)
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