Approaches Based on Continuum Solvation Models

Totrov [31] developed a model to estimate electrostatic solvation transfer energy AGd in Eq. (1) based on the Generalized Born approximation, which considers the electrostatic contribution to the free energy of solvation as  

The author assumed that the Born radii of atoms can be estimated from the solvent exposure factors for sampling spheres around the atoms. Two spheres were used in a five-parameter equahon to calculate the Born radii. The parameters of the equahon were eshmated using numerical calculahons from X-ray protein structures for dihydrofolate reductase. In addition to AGol the author also considered the AGJ term accounting for cavity formahon and dispersion of the solute-solvent interactions as  

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