Liquid-state theory derivation of surface accessible solvation potential models for proteins

Abstract

Applying a very simple approximation to the solvation potential theory of Chandler and co-workers enables the derivation of a surface accessible area solvation potential model that has been used to describe the solvation free energies of proteins and small organic molecules in aqueous solution and that has been used as a portion of an implicit solvent approach to simulations of protein dynamics, folding, and aggregation. The derivation indicates that the more general solvation potential theory will provide a fruitful basis for systematically devising significant improvements of the surface accessible area models.

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