Free Energy Calculations in Rational Drug Design

Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents a review of this growing area of research and covers the basic theory underlying the method, numerous state-of-the art strategies designed to improve throughput and a dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.