Molecular Simulation, Volume 37, Issue 14 (2011)

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Molecular Simulation, Volume 37, Issue 14 (2011)

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Original Articles

Article
Role of Mg2+ ions in protein kinase phosphorylation: insights from molecular dynamics simulations of ATP-kinase complexes
Lu Yu, Lizhe Xu, Min Xu, Bo Wan, Long Yu & Qiang Huang
Pages: 1143-1150
Published online: 20 Sep 2011
AbstractforRole of Mg2+ ions in protein kinase phosphorylation: insights from molecular dynamics simulations of ATP-kinase complexes | Full Text | References | PDF (260.8 KB)
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Article
Conformational flexibility and binding energy profile of c-Abl tyrosine kinase complexed with Imatinib: an insight from MD study
Kshatresh D. Dubey & Rajendra P. Ojha
Pages: 1151-1163
Published online: 15 Aug 2011
AbstractforConformational flexibility and binding energy profile of c-Abl tyrosine kinase complexed with Imatinib: an insight from MD study | Full Text | References | PDF (525.9 KB)
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Article
Homology modelling and molecular dynamics simulations of wild type and mutated flavodoxins from Desulfovibrio vulgaris (Miyazaki F): insight into FMN–apoprotein interactions
Kiattisak Lugsanangarm, Somsak Pianwanit, Sirirat Kokpol & Fumio Tanaka
Pages: 1164-1178
Published online: 06 Sep 2011
AbstractforHomology modelling and molecular dynamics simulations of wild type and mutated flavodoxins from Desulfovibrio vulgaris (Miyazaki F): insight into FMN–apoprotein interactions | Full Text | References | PDF (1.5 MB)
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Article
Investigation of anisotropic thermal conductivity of uniaxial and biaxial Gay–Berne particles with molecular dynamics simulation
Ahmet Yildirim, Erol Eroglu & Suleyman Yilmaz
Pages: 1179-1185
Published online: 23 Aug 2011
AbstractforInvestigation of anisotropic thermal conductivity of uniaxial and biaxial Gay–Berne particles with molecular dynamics simulation | Full Text | References | PDF (287.2 KB)
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Article
Homology modelling, virtual screening and molecular dynamics of the MARK3 KA1 domain for cancer drug design
Evandro P. Semighini, Carlton A. Taft & Carlos H.T.P. Silva
Pages: 1186-1206
Published online: 07 Jul 2011
AbstractforHomology modelling, virtual screening and molecular dynamics of the MARK3 KA1 domain for cancer drug design | Full Text | References | PDF (1.1 MB)
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Article
Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation
Fatemeh Azarakhshi, Davood Nori-Shargh, Hosein Attar, Nasrin Masnabadi, Hooriye Yahyaei, Seiedeh Negar Mousavi & James E. Boggs
Pages: 1207-1220
Published online: 19 Aug 2011
AbstractforConformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation | Full Text | References | PDF (267.3 KB)
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