Molecular Simulation, Volume 39, Issue 8 (2013)

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Molecular Simulation, Volume 39, Issue 8 (2013)

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Original Articles

Article
Local description of surface tension through thermodynamic and mechanical definitions
A. Ghoufi & P. Malfreyt
Pages: 603-611
Published online: 06 Mar 2013
AbstractforLocal description of surface tension through thermodynamic and mechanical definitions | Full Text | References | PDF (375.7 KB)
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Article
Interaction between epoxidised estradiol and fullerene (C60): possible anticancer activity
Liliana Pérez-Manríquez, Estrella Ramos, Eduardo Rangel & Roberto Salcedo
Pages: 612-620
Published online: 06 Mar 2013
AbstractforInteraction between epoxidised estradiol and fullerene (C60): possible anticancer activity | Full Text | References | PDF (326.6 KB)
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Article
Theoretical study on the ion–pair recognition of Na+/X−  (X = F− , Cl− , Br− ) by urea calix[4]bis crown-3 derivative
Pengfei Lu, Wenling Feng, Yang Meng & Ju Xie
Pages: 621-628
Published online: 06 Mar 2013
AbstractforTheoretical study on the ion–pair recognition of Na+/X−  (X = F− , Cl− , Br− ) by urea calix[4]bis crown-3 derivative | Full Text | References | PDF (350.9 KB)
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Article
Investigation into the nature of interactions in aspirin–water clusters including SAPT, AIM and NBO theories
Mehdi D. Esrafili & Hadi Behzadi
Pages: 629-639
Published online: 06 Mar 2013
AbstractforInvestigation into the nature of interactions in aspirin–water clusters including SAPT, AIM and NBO theories | Full Text | References | PDF (292.8 KB)
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Article
Identification of potent virtual leads to design novel PLK1 inhibitors: pharmacophore modelling, virtual screening and molecular docking studies
Lufen He, Lu Zhou, Taijin Wang, Zicheng Li & Xiangyang Tang
Pages: 640-652
Published online: 06 Mar 2013
AbstractforIdentification of potent virtual leads to design novel PLK1 inhibitors: pharmacophore modelling, virtual screening and molecular docking studies | Full Text | References | PDF (541.9 KB)
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Article
Understanding the effect of tert-butanol on Candida antarctica lipase B using molecular dynamics simulations
Hyun June Park, Kyungmoon Park & Young Je Yoo
Pages: 653-659
Published online: 14 Mar 2013
AbstractforUnderstanding the effect of tert-butanol on Candida antarctica lipase B using molecular dynamics simulations | Full Text | References | PDF (325.6 KB)
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Article
Electron density distribution in the ethylene complexes with Pd-containing bimetallic clusters
Svitlana N. Filonenko, Boris F. Minaev & Gleb V. Baryshnikov
Pages: 660-669
Published online: 14 Mar 2013
AbstractforElectron density distribution in the ethylene complexes with Pd-containing bimetallic clusters | Full Text | References | PDF (260.9 KB) | Supplemental
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Article
Molecular dynamics and quantum chemical studies of solvent effects on cyclo glycylglycine and glycylalanine dipeptides
B. Yogeswari, R. Kanakaraju, S. Boopathi & P. Kolandaivel
Pages: 670-687
Published online: 14 Mar 2013
AbstractforMolecular dynamics and quantum chemical studies of solvent effects on cyclo glycylglycine and glycylalanine dipeptides | Full Text | References | PDF (735.2 KB) | Supplemental
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