Molecular Simulation, Volume 37, Issue 5 (2011)

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Molecular Simulation, Volume 37, Issue 5 (2011)

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Original Articles

Article
Vapour–liquid phase equilibria of simple fluids confined in patterned slit pores
Sudhir K. Singh, Sandip Khan, Subimal Jana & Jayant K. Singh
Pages: 350-360
Published online: 01 Dec 2010
AbstractforVapour–liquid phase equilibria of simple fluids confined in patterned slit pores | Full Text | References | PDF (263 KB)
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Article
Novel hemagglutinin inhibitors for H1N1 influenza virus screening from TCM database
Tung-Ti Chang, Mao-Feng Sun, Hsin-Yi Chen, Fuu-Jen Tsai, Mark Fisher, Jaung-Geng Lin & Calvin Yu-Chian Chen
Pages: 361-368
Published online: 13 Apr 2011
AbstractforNovel hemagglutinin inhibitors for H1N1 influenza virus screening from TCM database | Full Text | References | PDF (465.5 KB)
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Article
Theoretical study on the gas and solution phase enthalpies, free energies and equilibrium constants for the isomerisation of [1.1]paracyclophane derivatives as potential molecular switches
Sierra Rayne & Kaya Forest
Pages: 369-378
Published online: 13 Apr 2011
AbstractforTheoretical study on the gas and solution phase enthalpies, free energies and equilibrium constants for the isomerisation of [1.1]paracyclophane derivatives as potential molecular switches | Full Text | References | PDF (201.8 KB) | Supplemental
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Article
Alanine-based peptides containing polar residues presumably favour α-helical structure entropically
Wankee Kim, Ichiro Yamato & Tadashi Ando
Pages: 379-385
Published online: 13 Apr 2011
AbstractforAlanine-based peptides containing polar residues presumably favour α-helical structure entropically | Full Text | References | PDF (192.4 KB)
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Article
Influence of HOCl…O3 and HOCl…HOCl interactions on the stability of O3(HOCl)2 complexes: a theoretical study
Hossein Roohi, Ali-Reza Nowroozi, Ali Ebrahimi, Fazlola Eshghi & Elham Ahmadepour
Pages: 386-393
Published online: 13 Apr 2011
AbstractforInfluence of HOCl…O3 and HOCl…HOCl interactions on the stability of O3(HOCl)2 complexes: a theoretical study | Full Text | References | PDF (175.7 KB) | Supplemental
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Article
QSPR of antioxidant phenolic compounds using quantum chemical descriptors
Indrani Mitra, Achintya Saha & Kunal Roy
Pages: 394-413
Published online: 13 Apr 2011
AbstractforQSPR of antioxidant phenolic compounds using quantum chemical descriptors | Full Text | References | PDF (433.9 KB)
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Article
Effect of the metal ion and the medium on the electronic structure of anthranilic acid: a modelling study on the Li and the BeH derivatives
Tareq Irshaidat
Pages: 414-420
Published online: 13 Apr 2011
AbstractforEffect of the metal ion and the medium on the electronic structure of anthranilic acid: a modelling study on the Li and the BeH derivatives | Full Text | References | PDF (107.3 KB) | Supplemental
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Article
A molecular dynamics study to investigate the local atomic arrangements during martensitic phase transformations
F.A. Celik, A.K. Yildiz & S. Ozgen
Pages: 421-429
Published online: 13 Apr 2011
AbstractforA molecular dynamics study to investigate the local atomic arrangements during martensitic phase transformations | Full Text | References | PDF (272.9 KB)
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