Molecular Simulation, Volume 42, Issue 5 (2016)

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Molecular Simulation, Volume 42, Issue 5 (2016)

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Articles

Article
Periodic boundary conditions for the simulation of uniaxial extensional flow of arbitrary duration
Thomas A. Hunt
Pages: 347-352
Published online: 07 Jul 2015
AbstractforPeriodic boundary conditions for the simulation of uniaxial extensional flow of arbitrary duration | Full Text | References | PDF (376.9 KB)
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Article
A unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets
M. Shariyat, Z. Sarvi & M. Asgari
Pages: 353-369
Published online: 26 Aug 2015
AbstractforA unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets | Full Text | References | PDF (794.7 KB)
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Article
Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
Javier Cardona, Rui Fartaria, Martin B. Sweatman & Leo Lue
Pages: 370-390
Published online: 22 Jul 2015
AbstractforMolecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine | Full Text | References | PDF (1.6 MB)
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Article
Force-field dependence on the liquid-expanded to liquid-condensed transition in DPPC monolayers
Delara Mohammad-Aghaie & Fernando Bresme
Pages: 391-397
Published online: 07 Sep 2015
AbstractforForce-field dependence on the liquid-expanded to liquid-condensed transition in DPPC monolayers | Full Text | References | PDF (365.5 KB)
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Article
Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides
Mingkun Zhang, Dongshan Wei, Mingjie Tang, Changcheng Shi, Hong-liang Cui & Chunlei Du
Pages: 398-404
Published online: 29 Jul 2015
AbstractforMolecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides | Full Text | References | PDF (340 KB)
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Article
Interfacial adhesion properties of graphene sheet on nanoscale corrugated surface: a molecular dynamics simulation study
Xianqiong Tang, Ke Zhang, Xuhui Deng, Ping Zhang & Yong Pei
Pages: 405-412
Published online: 25 Jul 2015
AbstractforInterfacial adhesion properties of graphene sheet on nanoscale corrugated surface: a molecular dynamics simulation study | Full Text | References | PDF (468.4 KB)
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Article
Effect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid
Sudhir K. Singh
Pages: 413-419
Published online: 29 Jul 2015
AbstractforEffect of surface-screening parameter of the Yukawa potential model on vapour–liquid phase coexistence and critical-point properties of confined Yukawa fluid | Full Text | References | PDF (265.6 KB)
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Article
Large-scale recognition of high-affinity protease–inhibitor complexes using topological autocorrelation and support vector machines
Michael Fernandez, Shandar Ahmad, Jose I. Abreu & Akinori Sarai
Pages: 420-433
Published online: 29 Jul 2015
AbstractforLarge-scale recognition of high-affinity protease–inhibitor complexes using topological autocorrelation and support vector machines | Full Text | References | PDF (526.7 KB)
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Article
New insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: a molecular dynamics simulation study
Xiaoxue Tong, Peter Kamp Busk, Lene Lange & Jiayun Pang
Pages: 434-445
Published online: 29 Jul 2015
AbstractforNew insights into the molecular mechanism of methanol-induced inactivation of Thermomyces lanuginosus lipase: a molecular dynamics simulation study | Full Text | References | PDF (1.1 MB)
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