Desolvation free energy field derived from boundary element continuum dielectric calculations

The free energy of partial dehydration during molecular association has been mapped on an uniform grid-probe basis. 3D-localized quantities are computed as the difference in the BEM-calculated reaction field energies plus non-electrostatic component of solvation between the bound and free states. The resulting desolvation field encodes useful molecular information and is readily incorporated into CoMFA.