Includes contributions that highlight developments in methodology which enable longer and more realistic simulations, a study of force fields for proteins and different force field development, a novel approach to the description of molecular shape and the use of molecular shape descriptors, and the study of condensed phase chemical reactions.

The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting...