Molecular Simulation, Volume 38, Issue 12 (2012)

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Molecular Simulation, Volume 38, Issue 12 (2012)

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Original Articles

Article
Determination of contact angle by molecular simulation using number and atomic density contours
Hong Peng, Anh V. Nguyen & Greg R. Birkett
Pages: 945-952
Published online: 19 Jul 2012
AbstractforDetermination of contact angle by molecular simulation using number and atomic density contours | Full Text | References | PDF (354.8 KB)
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Article
Computational studies of the binding modes of CCR1 antagonists
Yuan Liu, Binhui Chen & Jing Wei
Pages: 953-960
Published online: 04 May 2012
AbstractforComputational studies of the binding modes of CCR1 antagonists | Full Text | References | PDF (309.2 KB)
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Article
Effect of the angular potential on the temperature control in dissipative particle dynamics simulations
Yang Zhou, Xin-ping Long & Qing-xuan Zeng
Pages: 961-969
Published online: 04 May 2012
AbstractforEffect of the angular potential on the temperature control in dissipative particle dynamics simulations | Full Text | References | PDF (386 KB)
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Article
Dopamine D1 receptor and serotonin 5-HT1A receptor agonist effects of the natural product (–)-stepholidine: molecular modelling and dynamics simulations
Yunguo Gong, Wei Fu & Kaixian Chen
Pages: 970-979
Published online: 14 May 2012
AbstractforDopamine D1 receptor and serotonin 5-HT1A receptor agonist effects of the natural product (–)-stepholidine: molecular modelling and dynamics simulations | Full Text | References | PDF (470.2 KB) | Supplemental
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Article
DFT study on the radical scavenging activity of β,β-dimethylacrylalkannin derivatives
Jie Li & Ruifa Jin
Pages: 980-986
Published online: 08 May 2012
AbstractforDFT study on the radical scavenging activity of β,β-dimethylacrylalkannin derivatives | Full Text | References | PDF (190.3 KB)
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Article
Molecular structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H NMR and UV) studies of 3,4-dihydroxy-l-phenylalanine using density functional theory
S. P. Vijaya Chamundeeswari, E. James Jebaseelan Samuel & N. Sundaraganesan
Pages: 987-1000
Published online: 08 May 2012
AbstractforMolecular structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H NMR and UV) studies of 3,4-dihydroxy-l-phenylalanine using density functional theory | Full Text | References | PDF (334.5 KB)
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Article
The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour–liquid equilibria and surface adsorption of argon
Chunyan Fan, D. D. Do & D. Nicholson
Pages: 1001-1009
Published online: 08 May 2012
AbstractforThe concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour–liquid equilibria and surface adsorption of argon | Full Text | References | PDF (269 KB)
  • 140 Views
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Article
Molecular simulation of pyrroloquinoline quinine-dependent glycerol dehydrogenase in Gluconobacter oxydans
Xinsen Wu, Zhendong Xia, Xiaona Yang, Chaoyou Xue & Wenyu Lu
Pages: 1010-1014
Published online: 08 May 2012
AbstractforMolecular simulation of pyrroloquinoline quinine-dependent glycerol dehydrogenase in Gluconobacter oxydans | Full Text | References | PDF (194.3 KB)
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Article
Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin
Mian Wang, Yun Du, Jianyi Wang, Xiaomin Luo, Hualiang Jiang, Naixia Zhang & Yechun Xu
Pages: 1015-1021
Published online: 04 Jul 2012
AbstractforDynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin | Full Text | References | PDF (246 KB) | Supplemental
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Article
Complete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect
Gholam Abbas Kasaei, Davood Nori-Shargh, Hooriye Yahyaei, Seiedeh Negar Mousavi & Elham Pourdavoodi
Pages: 1022-1031
Published online: 04 Jul 2012
AbstractforComplete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect | Full Text | References | PDF (311.3 KB)
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