Research Catalog

Title

Molecular orbital calculations for biological systems / edited by Anne-Marie Sapse.

Publication

New York : Oxford University Press, 1998.

Items in the Library & Off-site

Details

Additional Authors

Sapse, Anne-Marie.

Description

xiv, 233 pages : illustrations; 24 cm.

Summary

• 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 are increasingly 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.
• 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 to researchers 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.

Series Statement

Topics in physical chemistry

Uniform Title

Topics in physical chemistry series.

Subject

• Molecular orbitals
• Biomolecules
• Peptides
• Amino acids
• Antineoplastic agents

Bibliography (note)

• Includes bibliographical references and index.

Contents

1. Ab Initio Calculations / Anne-Marie Sapse -- 2. An Introduction to the Theoretical Basis of Semi-Empirical Quantum-Mechanical Methods for Biological Chemists / Nigel G. J. Richards -- 3. The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions / Jane S. Murray and Peter Politzer -- 4. Applications of Density Functional Theory to Biological Systems / Tomasz A. Wesolowski and Jacques Weber -- 5. On Comparing Experimental and Calculated Structural Parameters / Lothar Schafer and John D. Ewbank -- 6. Ab Initio Studies of Anti-Cancer Drugs / Anne-Marie Sapse -- 7. Ab Initio Calculations of Amino Acids and Peptides / Lothar Schafer, Susan Q. Newton and Xiaoqin Jiang.

ISBN

0195098730 (cloth : alk. paper)

LCCN

97037834

OCLC

• 37545591
• ocm37545591

Owning Institutions

Columbia University Libraries