POTENTIAL OF MEAN FORCES OF SOLUTES IN WATER BY MODIFIED SOLVENT-ACCESSIBLE SURFACE METHOD

We propose an empirical method for evaluating the potential of mean fo rce (p.m.f.) of solutes in water by modifying the solvent-accessible-s urface (SAS) method described by Eisenberg et al. In addition to the S AS energy, the energy required to generate an excluded volume between adjacent solute molecules and the energy contribution due to coulomb i nteractions are accounted for in the proposed method. The proposed met hod was examined on the p.m.fs of methane-methane in water and success fully reproduced the p.m.fs. This method is basically applicable to ge neral molecular interactions, such as protein-protein interactions in water.