E-Book Overview
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 the first comprehensive 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 dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.
E-Book Content
FREE ENERGY CALCULATIONS IN RATIONAL DRUG DESIGN Edited by
M. Rami Reddy and
Mark D. Erion Metabasis Therapeutic, Inc. San Diego, California
Kluwer Academic / Plenum Publishers New York, Boston, Dordrecht, London, Moscow
Library of Congress Cataloging-in-Publication Data
ISBN: 0-306-46676-7 ©2001 Kluwer Academic/Plenum Publishers, New York 233 Spring Street, New York, N.Y 10013 http://www.wkap.nl/ 10 9 8 7 6 5 4 3 2 1 A C.I.P. record for this book is available from the Library of Congress All rights reserved No part of this book may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording, or otherwise, without written permission from the Publisher. Printed in the United States of America
In Memory of Peter Andrew Kollman, Ph.D. (7/26/44 - 5/25/01) Few scientists have had an impact on their chosen research field as much as Peter Kollman on computer-aided molecular modeling and its application to problems in both chemistry and biology. Sadly, Peter died in May leaving behind many friends and scientific collaborators from around the world. Peter was born in Iowa City, Iowa in 1944. He received his BS in Chemistry from Grinnell College in 1966 and his do