Molecular Orbital Calculations for Biological Systems

Hardcover | July 1, 1998

EditorAnne-Marie Sapse

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Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they areincreasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The openingchapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which appliesquantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible toresearchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.

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Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they areincreasingly used to complement experimental...

Anne-Marie Sapse is at City University of New York Graduate School and John Jay College.

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Format:HardcoverDimensions:256 pages, 9.29 × 6.3 × 0.79 inPublished:July 1, 1998Publisher:Oxford University Press

The following ISBNs are associated with this title:

ISBN - 10:0195098730

ISBN - 13:9780195098730

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Table of Contents

1. Anne-Marie Sapse: Ab Initio Calculations2. Nigel G. J. Richards: An Introduction to the Theoretical Basis of Semi-Empirical Quantum-Mechanical Methods for Biological Chemists3. Jane S. Murray and Peter Politzer: The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions4. Tomasz A. Wesolowski and Jacques Weber: Applications of Density Functional Theory to Biological Systems6. Anne-Marie Sapse: Ab Initio Studies of Anti-Cancer Drugs7. Lothar Schafer, Susan Q. Newton, and Xiaoqin Jiang: Ab Initio Calculations of Amino Acids and Peptides