Molecular Simulation, Volume 38, Issue 13 (2012)

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Molecular Simulation, Volume 38, Issue 13 (2012)

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Original Articles

Article
Brittle ductile transition in carbon nanotube bundles
Charles F. Cornwell & Charles R. Welch
Pages: 1032-1037
Published online: 25 Jul 2012
AbstractforBrittle ductile transition in carbon nanotube bundles | Full Text | References | PDF (369 KB)
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Article
The effects of structural parameters of zeolite on the adsorption of hydrogen: a molecular simulation study
Mahmoud Rahmati & Hamid Modarress
Pages: 1038-1047
Published online: 11 Jul 2012
AbstractforThe effects of structural parameters of zeolite on the adsorption of hydrogen: a molecular simulation study | Full Text | References | PDF (431.8 KB)
  • 331 Views
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Article
Interactions between lignin and urea researched by molecular simulation
Wenzhuo Li & Jianlong Wang
Pages: 1048-1054
Published online: 13 Jul 2012
AbstractforInteractions between lignin and urea researched by molecular simulation | Full Text | References | PDF (247.9 KB)
  • 417 Views
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Article
Effect of thiol-functionalised silica on cisplatin adsorption
Andres Díaz Compañy, Graciela Brizuela & Sandra Simonetti
Pages: 1055-1060
Published online: 24 Jul 2012
AbstractforEffect of thiol-functionalised silica on cisplatin adsorption | Full Text | References | PDF (174.2 KB)
  • 114 Views
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Article
Theoretical investigation of the use of doped graphene as a membrane support for effective CO removal in hydrogen fuel cells
D. J. Durbin & C. Malardier-Jugroot
Pages: 1061-1071
Published online: 20 Jul 2012
AbstractforTheoretical investigation of the use of doped graphene as a membrane support for effective CO removal in hydrogen fuel cells | Full Text | References | PDF (562.5 KB)
  • 241 Views
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Article
Docking and DFT Studies to explore the Topoisomerase II ATP Pocket employing 3-Substituted 2,6-Piperazindiones for drug design
J. Correa-Basurto, F. R. Ramos-Morales, M. H. Matus, M. C. Rosales-Hernández, T. Mancilla-Percino, J. Trujillo-Ferrara & I. Ilizaliturri-Flores
Pages: 1072-1084
Published online: 24 Jul 2012
AbstractforDocking and DFT Studies to explore the Topoisomerase II ATP Pocket employing 3-Substituted 2,6-Piperazindiones for drug design | Full Text | References | PDF (746.2 KB)
  • 307 Views
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Article
Simulations of nuclear spin relaxation in liquid acetonitrile
J. T. Gerig
Pages: 1085-1093
Published online: 19 Jul 2012
AbstractforSimulations of nuclear spin relaxation in liquid acetonitrile | Full Text | References | PDF (254.1 KB)
  • 150 Views
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Article
Changes in CNT-confined water structural properties induced by the variation in water molecule orientation
Ximing Wu, Linghong Lu, Yudan Zhu, Mingjie Wei, Xiaojing Guo & Xiaohua Lu
Pages: 1094-1102
Published online: 25 Jul 2012
AbstractforChanges in CNT-confined water structural properties induced by the variation in water molecule orientation | Full Text | References | PDF (358.6 KB) | Supplemental
  • 210 Views
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Article
Intermolecular electrostatics via molecular fragmentation: an application to crystal structure prediction
Matthew Habgood
Pages: 1103-1113
Published online: 24 Jul 2012
AbstractforIntermolecular electrostatics via molecular fragmentation: an application to crystal structure prediction | Full Text | References | PDF (285.8 KB)
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Article
Confined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces
Ateeque Malani & K. G. Ayappa
Pages: 1114-1123
Published online: 25 Jul 2012
AbstractforConfined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces | Full Text | References | PDF (462.2 KB)
  • 190 Views
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Article
Molecular dynamics simulation of the gGAPDH–NAD+ complex from Trypanosoma cruzi
Osmair Vital de Oliveira, José Divino dos Santos & Luiz C.G. Freitas
Pages: 1124-1131
Published online: 08 Aug 2012
AbstractforMolecular dynamics simulation of the gGAPDH–NAD+ complex from Trypanosoma cruzi | Full Text | References | PDF (325.1 KB)
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Article
Docking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2
Wilian Augusto Cortopassi, Rafael José Cavalieri Feital, Diogo de Jesus Medeiros, Teobaldo Ricardo Cuya Guizado, Tanos Celmar Costa França & André Silva Pimentel
Pages: 1132-1142
Published online: 16 Jul 2012
AbstractforDocking and molecular dynamics studies of new potential inhibitors of the human epidermal receptor 2 | Full Text | References | PDF (470.9 KB)
  • 308 Views
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Article
Classical and 3D QSAR studies on inverse agonists of human histamine H1 receptor
Sundarapandian Thangapandian, Shalini John & Keun Woo Lee
Pages: 1143-1156
Published online: 20 Sep 2012
AbstractforClassical and 3D QSAR studies on inverse agonists of human histamine H1 receptor | Full Text | References | PDF (322 KB)
  • 142 Views
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Article
Shear rate dependence of free energy barrier height for phenyl ring rotations in polystyrene based on non-equilibrium molecular dynamics simulations
Wen-Yen Chang & Rong-Yeu Chang
Pages: 1157-1168
Published online: 07 Aug 2012
AbstractforShear rate dependence of free energy barrier height for phenyl ring rotations in polystyrene based on non-equilibrium molecular dynamics simulations | Full Text | References | PDF (500.3 KB)
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