Annu. Rev. Biophys. Biomol. Struct. 1994.23.’847 63 Copyright © 1994by AnnualReviewsInc. All rights reserved MOLECULAR MECHANICS IN BIOLOGY: From Structure to Function, Taking Account of Solvation W. F. van Gunsteren Laboratory of Physical Chemistry, Swiss Institute of Technology Zurich, ETH Zentrum, CH-8092 Zurich, Switzerland F. J. Luque Department of Physical Chemistry, Faculty of Pharmacy, University of Barcelona, E-08028 Barcelona, Spain D. Timms Zeneca Pharmaceuticals, Alderley Park, Macclesfield, Cheshire SK10 4TG, United Kingdom A. E. Torda Laboratory of Physical Chemistry, Swiss Institute of Technology Zurich, ETH Zentrum, CH-8092 Zurich, Switzerland KEY WORDS: computer simulation, molecular dynamics, solvent effects, hydration, solvation models CONTENTS INTRODUCTION ...................................................... 848 STUDIES OF BIOMOLECULES USING EXPLICIT SOLVENT MOLECULES ................................................. 850 1056-8700/94/0610-0847505.00 847 Annual Reviews www.annualreviews.org/aronline Annu. Rev. Biophys. Biomol. Struct. 1994.23:847-863. Downloaded from arjournals.annualreviews.org by AUSTRALIAN NATIONAL UNIVERSITY on 05/19/05. For personal use only.