Molecular Simulation, Volume 36, Issue 6 (2010)

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Molecular Simulation, Volume 36, Issue 6 (2010)

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Original Articles

Article
Influence of odd and even number of Stone–Wales defects on the fracture behaviour of an armchair single-walled carbon nanotube under axial and torsional strain
K. Talukdar & A.K. Mitra
Pages: 409-417
Published online: 11 May 2010
AbstractforInfluence of odd and even number of Stone–Wales defects on the fracture behaviour of an armchair single-walled carbon nanotube under axial and torsional strain | Full Text | References | PDF (237.8 KB)
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Article
Gigahertz frequency tuner based on a telescoping double-walled carbon nanotube: molecular dynamics simulations
Jeong Won Kang, Ki Ryang Byun, Oh Kuen Kwon, Young Gyu Choi & Ho Jung Hwang
Pages: 418-424
Published online: 11 May 2010
AbstractforGigahertz frequency tuner based on a telescoping double-walled carbon nanotube: molecular dynamics simulations | Full Text | References | PDF (276.3 KB)
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Article
Density functional theory, restricted Hartree–Fock simulations and vibrational spectroscopic studies of nicorandil
R. Meenakshi, Lakshmi Jaganathan, S. Gunasekaran & S. Srinivasan
Pages: 425-433
Published online: 11 May 2010
AbstractforDensity functional theory, restricted Hartree–Fock simulations and vibrational spectroscopic studies of nicorandil | Full Text | References | PDF (174 KB)
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Article
Structure, energetics and properties of some molecules with potent anti-HIV activity: a theoretical study
Debduti De, Sudipta Dalai & Bhudeb De
Pages: 434-447
Published online: 11 May 2010
AbstractforStructure, energetics and properties of some molecules with potent anti-HIV activity: a theoretical study | Full Text | References | PDF (562.1 KB)
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Article
The ground-state Na+ affinities of a series of substituted acetophenones: a DFT study
U. Senapati, D. De & B.R. De
Pages: 448-453
Published online: 11 May 2010
AbstractforThe ground-state Na+ affinities of a series of substituted acetophenones: a DFT study | Full Text | References | PDF (173.7 KB)
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Article
A computational analysis of pyrazole-based inhibitors binding to Hsp90 using molecular dynamics simulation and the MM-GBSA method
Chang-Hong Yi, Jian-Zhong Chen, Shu-Hua Shi, Guo-Dong Hu & Qing-Gang Zhang
Pages: 454-460
Published online: 11 May 2010
AbstractforA computational analysis of pyrazole-based inhibitors binding to Hsp90 using molecular dynamics simulation and the MM-GBSA method | Full Text | References | PDF (268.3 KB)
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Article
Electrodissociation of clathrate-like structures
D.P. Luis, J. López-Lemus & M. Mayorga
Pages: 461-467
Published online: 11 May 2010
AbstractforElectrodissociation of clathrate-like structures | Full Text | References | PDF (428.5 KB)
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Article
Depletion phenomenon in diblock copolymer films: a dissipative particle dynamics simulation
Yi Xu, Jian Feng, Zhang Zhang, Yong Wang, Jie Chen & Xian Zhu
Pages: 468-473
Published online: 11 May 2010
AbstractforDepletion phenomenon in diblock copolymer films: a dissipative particle dynamics simulation | Full Text | References | PDF (269.8 KB)
  • 62 Views
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Article
Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser
Chun-Yu Geng, Qing-Zhen Han, Hao Wen, Zhen-Yu Dai & Chun-Hua Song
Pages: 474-483
Published online: 11 May 2010
AbstractforMolecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser | Full Text | References | PDF (823.9 KB)
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Article
Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters
Supratim Ray, Partha Pratim Roy, Chandana Sengupta & Kunal Roy
Pages: 484-492
Published online: 11 May 2010
AbstractforExploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters | Full Text | References | PDF (138.6 KB) | Supplemental
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Article
Si60 fullerene-like cage passivated by F and Cl
Lei Wang & Deren Yang
Pages: 493-495
Published online: 11 May 2010
AbstractforSi60 fullerene-like cage passivated by F and Cl | Full Text | References | PDF (149.8 KB)
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