Abstract
We propose an empirical method for evaluating the potential of . mean force pmf of solute molecules in water by modifying the solvent- . accessible surface SAS method described by Eisenberg et al. We re-evaluated the SAS energy for each united atom composing the solute. We took into account the energy required to generate a void between adjacent solute molecules and the Coulombic interactions between atom-centered point charges of solute molecules containing C, O, P, K q ,N a q , and Cl y atoms in water. The modified SAS method well reproduced the various pmfs given by MD calculations or the integral equation method. The large activation energy of K q )18-crown-6 complexation can be explained mostly by the void energy. The computational time required for the modified SAS method is approximately three to four orders of magnitude less than that by MD calculations. Q 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1656)1663, 1997
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