Molecular Simulation, Volume 33, Issue 8 (2007)

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Molecular Simulation, Volume 33, Issue 8 (2007)

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Original Articles

Article
A theory of electrical conductivity of non-equivalent molten salts
Shigeki Matsunaga, Takahiro Koishi & Shigeru Tamaki
Pages: 613-621
Published online: 15 Aug 2007
AbstractforA theory of electrical conductivity of non-equivalent molten salts | Full Text | References | PDF (147.6 KB)
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Article
Study of structural and thermodynamic properties of GaAs and InAs using Monte Carlo simulations
J. Adhikari & A. Kumar
Pages: 623-628
Published online: 15 Aug 2007
AbstractforStudy of structural and thermodynamic properties of GaAs and InAs using Monte Carlo simulations | Full Text | References | PDF (124 KB)
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Article
QSAR modeling for thiolactomycin analogues using genetic algorithm optimized artificial neural networks
J. Liu & L. Zhou
Pages: 629-638
Published online: 15 Aug 2007
AbstractforQSAR modeling for thiolactomycin analogues using genetic algorithm optimized artificial neural networks | Full Text | References | PDF (214.9 KB)
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Article
Basic statistics and variational concepts behind the reverse Monte Carlo technique
F. L. B. da Silva, W. Olivares-Rivas & P. J. Colmenares
Pages: 639-647
Published online: 15 Aug 2007
AbstractforBasic statistics and variational concepts behind the reverse Monte Carlo technique | Full Text | References | PDF (128.8 KB)
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Article
Ligand recognition by chloroperoxidase using molecular interaction fields and quantum chemistry calculations
J. C.-Basurto, J. Aburto, J. T.-Ferrara & E. Torres
Pages: 649-654
Published online: 15 Aug 2007
AbstractforLigand recognition by chloroperoxidase using molecular interaction fields and quantum chemistry calculations | Full Text | References | PDF (217.1 KB)
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Article
Adsorption isotherms for dilute solutions via the mean force method
W. Billes, R. Tscheliessnig, L. Sobczak, M. Wendland, J. Fischer & J. Kolafa
Pages: 655-666
Published online: 15 Aug 2007
AbstractforAdsorption isotherms for dilute solutions via the mean force method | Full Text | References | PDF (235.5 KB)
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Article
FlexE ensemble docking approach to virtual screening for CDK2 inhibitors
J. Kim, J. G. Park & Y. Chong
Pages: 667-676
Published online: 15 Aug 2007
AbstractforFlexE ensemble docking approach to virtual screening for CDK2 inhibitors | Full Text | References | PDF (607.3 KB)
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Article
Simulation of heat conduction in nanocomposite using energy-conserving dissipative particle dynamics
R. Qiao & P. He
Pages: 677-683
Published online: 15 Aug 2007
AbstractforSimulation of heat conduction in nanocomposite using energy-conserving dissipative particle dynamics | Full Text | References | PDF (2.2 MB)
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Article
Thermal expansion of ZnSe by molecular dynamics simulation
A. K. Balasubramanian & K. Ramachandran
Pages: 685-688
Published online: 15 Aug 2007
AbstractforThermal expansion of ZnSe by molecular dynamics simulation | Full Text | References | PDF (119.9 KB)
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Article
Analysis of protegrin structure–activity relationships: the structural characteristics important for antimicrobial activity using smoothed amino acid sequence descriptors
M. Fernández, J. Caballero &
Pages: 689-702
Published online: 15 Aug 2007
AbstractforAnalysis of protegrin structure–activity relationships: the structural characteristics important for antimicrobial activity using smoothed amino acid sequence descriptors | Full Text | References | PDF (448.7 KB)
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Article
A nonorthogonal tight-binding model for hydrocarbon molecules and nanostructures
J. Zhao, X. Guo & B. Wen
Pages: 703-709
Published online: 15 Aug 2007
AbstractforA nonorthogonal tight-binding model for hydrocarbon molecules and nanostructures | Full Text | References | PDF (273.6 KB)
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