Poisson-boltzmann equation boundary conditions for biological applications

Poisson-Boltzmann equation (PBE) is widely used in the context of deriving the electrostatic energy of macromolecular systems and assemblies in solution. Its numerical solution is briefly described together with some aspects that limit its applicability, especially to large systems. In this work, new sets of boundary conditions are described, that take into account the impenetrability of the molecule to the solvent. This choice promises to be particularly useful in the context of biological applications, where the solvation energy, arising from medium polarization, has a prime role.