For the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations, this book teaches the use of quantum chemical computer programs without going into the complete mathematical details.

• Introduction


• 1: Anne-Marie Sapse: Ab Initio Calculations


• 2: Nigel G.J. Richards: An Introduction to the Theoretical Basis of Semi-Empirical Quantum Mechanical Methods for Biological Chemists


• 3: Jane S. Murray and Peter Politzer: The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions


• 4: Tomasz A. Wesolowski and Jacques Weber: Applications of Density Functional Theory to Biological Systems


• 5: Lothar Schafer and John D. Ewbank: Om Comparing Experimental and Calculated Structural Parameters


• 6: Anne-Marie Sapse: An Initio Studies of Anti-Cancer Drugs


• 7: Lothar Schafer, Susqan Q. Newton, and Xiaoqin Jiang: Ab Initio Calculations of Amino Acids and Peptides