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Reviews In Computational Chemistry, Volume 9
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商品簡介
A select group of scientists from around the world join in this volume to create unique chapters aimed at both the novice molecular modeler and the expert computational chemist. Chapter 1 shows how molecular modeling of peptidomimetics plays a key role in drug discovery. Specific examples of successful computer-aided drug design are spelled out. Chapter 2 is a definitive exposition on thermodynamic perturbation and thermodynamic integration approaches in molecular dynamics simulations. Three additional chapters elucidate molecular modeling of carbohydrates, the best empirical force fields to use in molecular mechanics, and molecular shape as a useful quantitative descriptor.
作者簡介
Kenny B. Lipkowitz, PhD, is a retired Professor of Chemistry from North Dakota State University.
Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters.
目次
Peptide Mimetic Design with the Aid of Computational Chemistry.
Free Energy by Molecular Simulation.
The Application of Molecular Modeling Techniques to the Determination of Oligosaccaride Solution Conformations.
Molecular Mechanics Calculated Conformational Energies of Organic Molecules -
A Comparison of Force Fields.
Molecular Shape Descriptors.
Indexes.
Free Energy by Molecular Simulation.
The Application of Molecular Modeling Techniques to the Determination of Oligosaccaride Solution Conformations.
Molecular Mechanics Calculated Conformational Energies of Organic Molecules -
A Comparison of Force Fields.
Molecular Shape Descriptors.
Indexes.
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