Molecular Orbital Calculations for Biological Systems

Molecular Orbital Calculations for Biological Systems

Edited by Anne-Marie Sapse
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.

Introduction
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: Om Comparing Experimental and Calculated Structural Parameters, Lothar Schafer and John D. Ewbank
6: An Initio Studies of Anti-Cancer Drugs, Anne-Marie Sapse
7: Ab Initio Calculations of Amino Acids and Peptides, Lothar Schafer, Susqan Q. Newton, and Xiaoqin Jiang

• This book teaches the use of quantum chemical computer programmes without going into complex mathematical detail
• Can be used by researchers to supplement their work with theoretical calculations