Molecular Simulation, Volume 36, Issue 13 (2010)

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Molecular Simulation, Volume 36, Issue 13 (2010)

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Original Articles

Article
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
Pages: 1013-1024
Published online: 24 Nov 2010
AbstractforMolecular dynamics simulations to investigate the stability and aggregation behaviour of the amyloid-forming peptide VQIVYK from tau protein | Full Text | References | PDF (702.2 KB)
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Article
A novel method to predict the glass transition of 70% glycerol aqueous solution
Bochun Wang, Dai-Xi Li, Bao-Lin Liu & Cheng-Lung Chen
Pages: 1025-1030
Published online: 24 Nov 2010
AbstractforA novel method to predict the glass transition of 70% glycerol aqueous solution | Full Text | References | PDF (219.4 KB)
  • 121 Views
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Article
β-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study
E. Moreira, V. Lemos, D.S. Galvão & D.L. Azevedo
Pages: 1031-1034
Published online: 24 Nov 2010
Abstractforβ-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study | Full Text | References | PDF (208.2 KB)
  • 120 Views
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Article
Molecular dynamics simulations of Ac-3Aib-Cage-3Aib-NHMe
Parvesh Singh, Parul Sharma, Krishna Bisetty & Juan J. Perez
Pages: 1035-1044
Published online: 24 Nov 2010
AbstractforMolecular dynamics simulations of Ac-3Aib-Cage-3Aib-NHMe | Full Text | References | PDF (1.6 MB)
  • 51 Views
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Article
Molecular simulation of zinc oxide nanostructures confined in carbon nanotubes
Denis Horlait, Benoit Coasne, Aude Mezy, Didier Ravot & Jean-Claude Tedenac
Pages: 1045-1058
Published online: 24 Nov 2010
AbstractforMolecular simulation of zinc oxide nanostructures confined in carbon nanotubes | Full Text | References | PDF (2.3 MB)
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Article
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
Pages: 1059-1066
Published online: 24 Nov 2010
AbstractforHypothesis of a proton switch in QM/MM modelling of interaction of dUMP analogues with thymidylate synthase | Full Text | References | PDF (644 KB)
  • 51 Views
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Article
Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants
Indrani Mitra, Achintya Saha & Kunal Roy
Pages: 1067-1079
Published online: 24 Nov 2010
AbstractforExploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants | Full Text | References | PDF (210.1 KB) | Supplemental
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Article
Molecular dynamics simulation of thermal conductivity of an argon liquid layer confined in nanospace
Qi-Xin Liu, Pei-Xue Jiang & Heng Xiang
Pages: 1080-1085
Published online: 24 Nov 2010
AbstractforMolecular dynamics simulation of thermal conductivity of an argon liquid layer confined in nanospace | Full Text | References | PDF (270.2 KB)
  • 225 Views
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Article
Characterisation of the effect of electrostatic interaction on the structure of Trp-cage using molecular dynamics simulation
Xiaoyu Wu & Ganesan Narsimhan
Pages: 1086-1095
Published online: 24 Nov 2010
AbstractforCharacterisation of the effect of electrostatic interaction on the structure of Trp-cage using molecular dynamics simulation | Full Text | References | PDF (6 MB) | Supplemental
  • 75 Views
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Article
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
Pages: 1096-1103
Published online: 24 Nov 2010
AbstractforMolecular dynamics simulation and experimental validation of the effect of pH on protein desorption in hydrophobic charge induction chromatography | Full Text | References | PDF (505.3 KB) | Supplemental
  • 163 Views
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Article
A novel protocol of energy optimisation for predicted protein structures built by homology modelling
Tao Xu, Lujia Zhang, Xuedong Wang & Dongzhi Wei
Pages: 1104-1109
Published online: 24 Nov 2010
AbstractforA novel protocol of energy optimisation for predicted protein structures built by homology modelling | Full Text | References | PDF (149.3 KB)
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