Molecular Simulation, Volume 32, Issue 3-4 (2006)

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Molecular Simulation, Volume 32, Issue 3-4 (2006)

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SPECIAL ISSUE: FRONTIERS OF MOLECULAR SIMULATION

Book Reviews

Book Review
Guest Editorial: Frontiers of Molecular Simulation
J. Delhommelle
Pages: 173-174
Published online: 31 Jan 2007
CitationforGuest Editorial: Frontiers of Molecular Simulation | Full Text | PDF (32.1 KB)
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Original Articles

Article
Simulations of glasses: multiscale modeling and density of states Monte-Carlo simulations
J. Ghosh, B. Y. Wong, Q. Sun, F. R. Pon & R. Faller
Pages: 175-184
Published online: 31 Jan 2007
AbstractforSimulations of glasses: multiscale modeling and density of states Monte-Carlo simulations | Full Text | References | PDF (433.6 KB)
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Article
Molecular simulation of the thermophysical properties of fluids: phase behaviour and transport properties
R. J. Sadus
Pages: 185-189
Published online: 31 Jan 2007
AbstractforMolecular simulation of the thermophysical properties of fluids: phase behaviour and transport properties | Full Text | References | PDF (190.2 KB)
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Article
Chemical engineers at the frontiers of computational biology
M. R. King
Pages: 191-192
Published online: 31 Jan 2007
CitationforChemical engineers at the frontiers of computational biology | Full Text | References | PDF (43.1 KB)
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Article
Effects of mutations on the C-terminus of protegrin-1: a molecular dynamics simulation study
A. A. Langham & Y. N. Kaznessis
Pages: 193-201
Published online: 31 Jan 2007
AbstractforEffects of mutations on the C-terminus of protegrin-1: a molecular dynamics simulation study | Full Text | References | PDF (667.5 KB)
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Article
Biological network analyses: computational genomics and systems approaches
S.P. Walton, Z. Li & C. Chan
Pages: 203-209
Published online: 31 Jan 2007
AbstractforBiological network analyses: computational genomics and systems approaches | Full Text | References | PDF (94.7 KB)
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Miscellany

The multiscale challenge for biomolecular systems: coarse-grained modeling
J.-W. Chu, S. Izveko & G. A. Voth
Pages: 211-218
Published online: 31 Jan 2007
AbstractforThe multiscale challenge for biomolecular systems: coarse-grained modeling | Full Text | References | PDF (269.1 KB)
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Original Articles

Article
Molecular investigation of the interactions of trehalose with lipid bilayers of DPPC, DPPE and their mixture
S. Leekumjorn & A. K. Sum
Pages: 219-230
Published online: 31 Jan 2007
AbstractforMolecular investigation of the interactions of trehalose with lipid bilayers of DPPC, DPPE and their mixture | Full Text | References | PDF (690.9 KB)
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Article
Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
Sandeep Patel & Charles L. Brooks III
Pages: 231-249
Published online: 31 Jan 2007
AbstractforFluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems | Full Text | References | PDF (437.2 KB)
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Article
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
W. Goddard III, B. Merinov, A. van Duin, T. Jacob, M. Blanco, V. Molinero, S.S. Jang & Y.H. Jang
Pages: 251-268
Published online: 31 Jan 2007
AbstractforMulti-paradigm multi-scale simulations for fuel cell catalysts and membranes | Full Text | References | PDF (1.2 MB)
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Article
Molecular studies of the structural properties of hydrogen gas in bulk water
D. Sabo, S. B. Rempe, J. A. Greathouse & M. G. Martin
Pages: 269-278
Published online: 31 Jan 2007
AbstractforMolecular studies of the structural properties of hydrogen gas in bulk water | Full Text | References | PDF (500.4 KB)
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Article
An in-silico study of solvent effects on the Kolbe–Schmitt reaction using a DFT method
I. Stanescu, R. R. Gupta & L. E. K. Achenie
Pages: 279-290
Published online: 31 Jan 2007
AbstractforAn in-silico study of solvent effects on the Kolbe–Schmitt reaction using a DFT method | Full Text | References | PDF (199.2 KB)
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Article
A molecular design approach to peptide drug stabilization
S. M. Thompson, S. Sinha, E. M. Topp & K. V. Camarda
Pages: 291-295
Published online: 31 Jan 2007
AbstractforA molecular design approach to peptide drug stabilization | Full Text | References | PDF (262.2 KB)
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Article
Surface segregation phenomena in Pt–Pd nanoparticles: dependence on nanocluster size
G. E. Ramirez Caballero & P. B. Balbuena
Pages: 297-303
Published online: 31 Jan 2007
AbstractforSurface segregation phenomena in Pt–Pd nanoparticles: dependence on nanocluster size | Full Text | References | PDF (954.2 KB)
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Article
Lattice kinetic Monte Carlo simulations of defect evolution in crystals at elevated temperature
J. Dai, W. D. Seider & T. Sinno
Pages: 305-314
Published online: 31 Jan 2007
AbstractforLattice kinetic Monte Carlo simulations of defect evolution in crystals at elevated temperature | Full Text | References | PDF (424.6 KB)
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Article
Efficient molecular simulations for environmentally benign processes
S. Ulas & U. M. Diwekar
Pages: 315-329
Published online: 31 Jan 2007
AbstractforEfficient molecular simulations for environmentally benign processes | Full Text | References | PDF (856.8 KB)
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