Heterogeneous Solvation Model for the Fragment Molecular Orbital Method

Abstract A solvation model with atom-dependent dielectric constants is developed based on the fragment molecular orbital method interfaced with the polarizable continuum model. Using this method, it is possible to describe heterogeneous solvation, with an interface of media with different dielectric constants. The accuracy of the model is demonstrated for a polypeptide and the method is applied to the hen egg lysozyme protein (1IEE).