David A. Kofke

Department of Chemical and Biological Engineering
University at Buffalo , The State University of New York
Buffalo , NY 14260-4200

Molecular simulation is an experiment performed on a system defined by a molecular model. In recent years much of the effort to advance molecular simulation has been put toward im-proving the quality and quantity of information that it provides. These efforts have been very successful, and perhaps have improved the utility of molecular simulation even more than advances in raw computing power occurring over the same period. One important application of molecular simulation is the calculation of free-energy differences, which are required for analyses of phase and reaction equilibria, solvation, binding affinity, stability, kinetics, and so on. Some of the most popular approaches to calculating the free energy are highly prone to systematic errors, and simple countermeasures designed to remedy these inaccuracies of-ten do not improve the outcome. We show that the key consideration influencing the accu-racy is the overlap of the important regions of phase space for the systems of interest. We are developing measures to quantify this overlap and we examine the connection between them and the performance of the calculations. We use these ideas to formulate simple vari-ants of the basic technique that can be applied to increase the likelihood of obtaining a good result.

For further information please contact Prof. Pat Walton in the Department of Chemical Engineering and Materials Science at spwalton@egr.msu.edu

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