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. The...

This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists and biophysicists.

This book is intended mainly for biochemists who would like to augment experimentalresearch in thedomainofaminoacids andsmallpeptideswith theoretical calculations at the ab initio level. The book does not require a profound knowledge of mathematics and quantum chemistry. It teaches one rather how to use computer software such as the Gaussian programs and gives examples of problems treated in this manner. Chapter 1 describes the calculations and one of the programs used for ab initio work. Chapter 2 describes calculations on small amino acids, such as glycine and alanine. Chapter3discusses the...