Molecular Simulation, Volume 40, Issue 14 (2014)

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Molecular Simulation, Volume 40, Issue 14 (2014)

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Articles

Article
Molecular simulation study of assembly of DNA-grafted nanoparticles: effect of bidispersity in DNA strand length
Arezou Seifpour, Steven R. Dahl & Arthi Jayaraman
Pages: 1085-1098
Published online: 23 Oct 2013
AbstractforMolecular simulation study of assembly of DNA-grafted nanoparticles: effect of bidispersity in DNA strand length | Full Text | References | PDF (790.1 KB) | Supplemental
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Article
A comparative computational study on molecular structure, NBO analysis, multiple interactions, chemical reactivity and first hyperpolarisability of imatinib mesylate polymorphs using DFT and QTAIM approach
Anubha Srivastava, Rashmi Mishra, B.D. Joshi, Vineet Gupta & Poonam Tandon
Pages: 1099-1112
Published online: 09 Dec 2013
AbstractforA comparative computational study on molecular structure, NBO analysis, multiple interactions, chemical reactivity and first hyperpolarisability of imatinib mesylate polymorphs using DFT and QTAIM approach | Full Text | References | PDF (413 KB) | Supplemental
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Article
A comparative study of the adsorption of water and methanol in zeolite BEA: a molecular simulation study
Van T. Nguyen, Phuong T.M. Nguyen, Liem X. Dang, Donghai Mei, Collin D. Wick & Duong D. Do
Pages: 1113-1124
Published online: 09 Jan 2014
AbstractforA comparative study of the adsorption of water and methanol in zeolite BEA: a molecular simulation study | Full Text | References | PDF (636.2 KB)
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Article
Insight into molecular mechanism underlying the transesterification catalysed by penicillin G amidase (PGA) using a combination protocol of experimental assay and theoretical analysis
Zhong Ni, Huayou Chen, Xianfu Lin & Rongzhong Jin
Pages: 1125-1130
Published online: 13 Jan 2014
AbstractforInsight into molecular mechanism underlying the transesterification catalysed by penicillin G amidase (PGA) using a combination protocol of experimental assay and theoretical analysis | Full Text | References | PDF (229 KB)
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Article
MP2, DFT and DFT-D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies
Mwadham M. Kabanda & Eno E. Ebenso
Pages: 1131-1146
Published online: 13 Jan 2014
AbstractforMP2, DFT and DFT-D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies | Full Text | References | PDF (554 KB)
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Article
Why folates self-assemble: a simulation-based study
Omkar Patil & Sanat Mohanty
Pages: 1147-1156
Published online: 30 Jan 2014
AbstractforWhy folates self-assemble: a simulation-based study | Full Text | References | PDF (610.1 KB)
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Article
Molecular dynamics study on thermal dehydration process of epsomite (MgSO4·7H2O)
Huaichen Zhang, Eldhose Iype, Silvia V. Nedea & Camilo C.M. Rindt
Pages: 1157-1166
Published online: 11 Dec 2013
AbstractforMolecular dynamics study on thermal dehydration process of epsomite (MgSO4·7H2O) | Full Text | References | PDF (402.3 KB)
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Article
Molecular dynamics simulation, binding free energy calculation and molecular docking of human D-amino acid oxidase (DAAO) with its inhibitors
Kanin Wichapong, Arthit Nueangaudom, Somsak Pianwanit, Fumio Tanaka & Sirirat Kokpol
Pages: 1167-1189
Published online: 13 Jan 2014
AbstractforMolecular dynamics simulation, binding free energy calculation and molecular docking of human D-amino acid oxidase (DAAO) with its inhibitors | Full Text | References | PDF (1.6 MB)
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Article
Molecular dynamics simulation of the graphene–water interface: comparing water models
Tuan A. Ho & Alberto Striolo
Pages: 1190-1200
Published online: 14 Jan 2014
AbstractforMolecular dynamics simulation of the graphene–water interface: comparing water models | Full Text | References | PDF (839.6 KB)
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