Molecular Simulation, Volume 42, Issue 4 (2016)

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Molecular Simulation, Volume 42, Issue 4 (2016)

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Articles

Article
A versatile modelling approach to determine the hydrophobicity of peptides at the atomic level
Myhuong T. Nguyen, Alan L. Chaffee, Reinhard I. Boysen, Dan V. Nicolau & Milton T.W. Hearn
Pages: 257-269
Published online: 03 Aug 2015
AbstractforA versatile modelling approach to determine the hydrophobicity of peptides at the atomic level | Full Text | References | PDF (513.3 KB)
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Article
Predicting substrate selectivity between UGT1A9 and UGT1A10 using molecular modelling and molecular dynamics approach
Satya Prakash Tripathi, Rameshwar Prajapati, Neha Verma & Abhay T. Sangamwar
Pages: 270-288
Published online: 24 Jun 2015
AbstractforPredicting substrate selectivity between UGT1A9 and UGT1A10 using molecular modelling and molecular dynamics approach | Full Text | References | PDF (1.2 MB) | Supplemental
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Article
Reduced point charge models of proteins: assessment based on molecular dynamics simulations
Laurence Leherte
Pages: 289-304
Published online: 30 Jun 2015
AbstractforReduced point charge models of proteins: assessment based on molecular dynamics simulations | Full Text | References | PDF (765.6 KB)
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Article
Nonorthogonal tight-binding model with H–C–N–O parameterisation
Mikhail M. Maslov, Alexei I. Podlivaev & Konstantin P. Katin
Pages: 305-311
Published online: 30 Jun 2015
AbstractforNonorthogonal tight-binding model with H–C–N–O parameterisation | Full Text | References | PDF (128.3 KB) | Supplemental
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Article
Refinement of a coarse-grained model of poly(2,6-dimethyl-1,4-phenylene ether) and its application to blends of PPE and PS
Huan Wang, Baoqing Shentu & Roland Faller
Pages: 312-320
Published online: 03 Jul 2015
AbstractforRefinement of a coarse-grained model of poly(2,6-dimethyl-1,4-phenylene ether) and its application to blends of PPE and PS | Full Text | References | PDF (537.3 KB)
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Article
Dynamic Monte Carlo simulation of non-equilibrium Brownian diffusion of single-chain macromolecules
Juan Li, Yu Ma & Wenbing Hu
Pages: 321-327
Published online: 03 Jul 2015
AbstractforDynamic Monte Carlo simulation of non-equilibrium Brownian diffusion of single-chain macromolecules | Full Text | References | PDF (412.5 KB)
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Article
Lees–Edwards boundary condition for simulation of polymer suspension with dissipative particle dynamics method
Dingyi Pan, Jianxin Hu & Xueming Shao
Pages: 328-336
Published online: 07 Jul 2015
AbstractforLees–Edwards boundary condition for simulation of polymer suspension with dissipative particle dynamics method | Full Text | References | PDF (767.8 KB)
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Article
Stress testing the ELBA water model
Wei Ding, Michail Palaiokostas & Mario Orsi
Pages: 337-346
Published online: 07 Jul 2015
AbstractforStress testing the ELBA water model | Full Text | References | PDF (308.7 KB) | Supplemental
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