Molecular Orbital Calculations for Biological Systems [Hardcover]

Molecular Orbital Calculations for Biological Systemsis 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 opening chapters 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 applies quantum 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 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.

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
6. Ab Initio Studies of Anti-Cancer Drugs,Anne-Marie Sapse
7. Ab Initio Calculations of Amino Acids and Peptides,Lothar Sch?fer,lƒ-