Molecular Orbital Calculations for Biological Systems

ISBN: 9780195098730 出版年：1998 页码：248 Oxford University Press

This book is for the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations. Give 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 without going into the complete mathematical details. It focuses on what kinds of biological problems can be solved by quantum mechanical calculations and how to select the appropriate methods.