Molecular Simulation, Volume 37, Issue 7 (2011)

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Molecular Simulation, Volume 37, Issue 7 (2011)

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Recent Advances in Molecular Simulation. Guest Editor Jerome Delhomelle

Guest Editorial

Editorial
Recent advances in molecular simulation
Jerome Delhommelle
Page: 515
Published online: 08 Jun 2011
CitationforRecent advances in molecular simulation | Full Text | PDF (31.2 KB)
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Original Articles

Article
Atomistic simulation of mixed-lipid bilayers: mixed methods for mixed membranes
James T. Kindt
Pages: 516-524
Published online: 08 Jun 2011
AbstractforAtomistic simulation of mixed-lipid bilayers: mixed methods for mixed membranes | Full Text | References | PDF (276.1 KB)
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Article
Non-adiabatic dynamics of interfacial systems: a case study of a nanoparticle penetration into a lipid bilayer
Young-Min Ban, Ryan A. Tasseff & Dmitry I. Kopelevich
Pages: 525-536
Published online: 08 Jun 2011
AbstractforNon-adiabatic dynamics of interfacial systems: a case study of a nanoparticle penetration into a lipid bilayer | Full Text | References | PDF (306.5 KB)
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Article
Loops MC: an all-atom Monte Carlo simulation program for RNAs based on inverse kinematic loop closure
C. H. Mak
Pages: 537-556
Published online: 08 Jun 2011
AbstractforLoops MC: an all-atom Monte Carlo simulation program for RNAs based on inverse kinematic loop closure | Full Text | References | PDF (1.1 MB)
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Article
Computational design and characterisation of artificial enzymes for Kemp elimination
Manuel Sparta & Anastassia N. Alexandrova
Pages: 557-571
Published online: 08 Jun 2011
AbstractforComputational design and characterisation of artificial enzymes for Kemp elimination | Full Text | References | PDF (628.2 KB)
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Article
Density functional theory calculations of redox properties of iron–sulphur protein analogues
Shuqiang Niu & Toshiko Ichiye
Pages: 572-590
Published online: 08 Jun 2011
AbstractforDensity functional theory calculations of redox properties of iron–sulphur protein analogues | Full Text | References | PDF (678 KB)
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Article
Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method
Feng Wang, Omololu Akin-Ojo, Eric Pinnick & Yang Song
Pages: 591-605
Published online: 08 Jun 2011
AbstractforApproaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method | Full Text | References | PDF (452.5 KB)
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Article
Approximating the dynamical evolution of systems of strongly interacting overdamped particles
Stephen Whitelam
Pages: 606-612
Published online: 08 Jun 2011
AbstractforApproximating the dynamical evolution of systems of strongly interacting overdamped particles | Full Text | References | PDF (247.7 KB)
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Article
Crystal nucleation and growth from supercooled melts
J. Delhommelle
Pages: 613-620
Published online: 08 Jun 2011
AbstractforCrystal nucleation and growth from supercooled melts | Full Text | References | PDF (238.4 KB)
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Article
On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen
Nethika S. Suraweera, Ruichang Xiong, J. P. Luna, Donald M. Nicholson & David J. Keffer
Pages: 621-639
Published online: 08 Jun 2011
AbstractforOn the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen | Full Text | References | PDF (768.9 KB)
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Article
One-dimensional adsorption and diffusion in Zn(tbip)
Jinchen Liu, Jeong Yong Lee, Long Pan, Richard T. Obermyer, Satoru Simizu, Brian Zande, S. G. Sankar, Jing Li & J. Karl Johnson
Pages: 640-646
Published online: 08 Jun 2011
AbstractforOne-dimensional adsorption and diffusion in Zn(tbip) | Full Text | References | PDF (204.3 KB)
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