Molecular Simulation, Volume 39, Issue 11 (2013)

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Molecular Simulation, Volume 39, Issue 11 (2013)

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Original Articles

Article
Dimers of human β-defensins and their interactions with the POPG membrane
Wen Wen Chen, Yong-Jin Yoon, Susanna Su Jan Leong & Sang Kyu Kwak
Pages: 849-859
Published online: 03 Apr 2013
AbstractforDimers of human β-defensins and their interactions with the POPG membrane | Full Text | References | PDF (705.6 KB)
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Article
Molecular modelling as a tool for studying the disassembly of potentially leishmanicide-targeted dendrimer
Soraya da Silva Santos, Jeanine Giarolla, Kerly F.M. Pasqualoto & Elizabeth I. Ferreira
Pages: 860-867
Published online: 10 Apr 2013
AbstractforMolecular modelling as a tool for studying the disassembly of potentially leishmanicide-targeted dendrimer | Full Text | References | PDF (357.6 KB)
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Article
Molecular dynamics simulation of the reciprocal fused LiF–KBr mixture: local structure and self-diffusion coefficients
Mikhail Kobelev
Pages: 868-874
Published online: 28 Feb 2013
AbstractforMolecular dynamics simulation of the reciprocal fused LiF–KBr mixture: local structure and self-diffusion coefficients | Full Text | References | PDF (223.3 KB)
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Article
Modelling hydrogen bonds in NN-dimethylformamide
Chunxia Zhang, Zhiyong Ren, Lu Liu & Zhigang Yin
Pages: 875-881
Published online: 09 Apr 2013
AbstractforModelling hydrogen bonds in NN-dimethylformamide | Full Text | References | PDF (237.5 KB)
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Article
Physical properties of liquid hexane and derived polar by-products of hexane autoxidation: molecular dynamics calculations using the TraPPE-UA force field
Carlos Campañá & Ronald E. Miller
Pages: 882-894
Published online: 09 Apr 2013
AbstractforPhysical properties of liquid hexane and derived polar by-products of hexane autoxidation: molecular dynamics calculations using the TraPPE-UA force field | Full Text | References | PDF (242.6 KB)
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Article
Molecular dynamics simulation study for ion mobility of alkali earth metal cations in water at 25°C
Song Hi Lee
Pages: 895-901
Published online: 11 Apr 2013
AbstractforMolecular dynamics simulation study for ion mobility of alkali earth metal cations in water at 25°C | Full Text | References | PDF (187.1 KB)
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Article
Atomistic insight into micro-phase separation and gas diffusion in PEO–PBT multiblock copolymers
Zhonglin Luo, Liling Zhang & Jianwen Jiang
Pages: 902-907
Published online: 11 Apr 2013
AbstractforAtomistic insight into micro-phase separation and gas diffusion in PEO–PBT multiblock copolymers | Full Text | References | PDF (241.1 KB)
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Article
Theoretical investigations on the hydrogen bonding of nitrile isomers with H2O, HF, NH3 and H2S
V. Umadevi, L. Senthilkumar & P. Kolandaivel
Pages: 908-921
Published online: 11 Apr 2013
AbstractforTheoretical investigations on the hydrogen bonding of nitrile isomers with H2O, HF, NH3 and H2S | Full Text | References | PDF (205.9 KB) | Supplemental
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Article

Article
The accuracy of the CHARMM22/CMAP and AMBER ff99SB force fields for modelling the antimicrobial peptide cecropin P1
Amirali Kia & Eric Darve
Pages: 922-936
Published online: 08 May 2013
AbstractforThe accuracy of the CHARMM22/CMAP and AMBER ff99SB force fields for modelling the antimicrobial peptide cecropin P1 | Full Text | References | PDF (350.4 KB)
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