A rapid technique for computing electrostatic desolvation effects on the interactions between biological molecules in a water environment is to be developed. It is based on a model in which the biomolecules are taken to be low-dielectric objects containing atomic charges, the surrounding water is assigned the bulk dielectric constant of water, and the boundary between these two dielectrics is determined by the atomic coordinates and radii of the biomolecule. The electric potential is then found by solving the relevant equation of macroscopic eletrostatics, typically the Poisson equation, using finite numerical methods. Models of this kind are much less computationally expensive than simulations in which water molecules are represented explicitly, and they have been used successfully for calculating a variety of chemical and physical effects in biomolecules, such as pKa shifts, solvation energy and protein stability.
