Molecular orbital calculations for biological systems
著者
書誌事項
Molecular orbital calculations for biological systems
（Topics in physical chemistry series）
Oxford University Press, 1998
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
This is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the
complex mathematical details. The book focuses on what kinds of biological problems can be solved by quantum mechanical calculations and how to select the appropriate methods.
目次
- Introduction
- 1. Ab Initio Calculations
- 2. An Introduction to the Theoretical Basis of Semi-Empirical Quantum Mechanical Methods for Biological Chemists
- 3. The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions
- 4. Applications of Density Functional Theory to Biological Systems
- 5. Om Comparing Experimental and Calculated Structural Parameters
- 6. An Initio Studies of Anti-Cancer Drugs
- 7. Ab Initio Calculations of Amino Acids and Peptides
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