New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms.

ABSTRACT: Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors. Here, we propose a new solvation free energy function through the improvement of the solvent-contact model, and test its applicability in estimating the solvation free energies of organic molecules with varying sizes and shapes. This new solvation free energy function is constructed by combining the existing solute-solvent interaction term with the self-solvation term that reflects the effects of intramolecular interactions on solvation. Four kinds of atomic parameters should be determined in this solvation model: atomic fragmental volume, maximum atomic occupancy, atomic so

SUBMITTER: Choi H 

PROVIDER: S-EPMC3573996 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature