Macroscopic models of aqueous solutions : biological and chemical applications

A theoretical approach to the treatment of solute-solvent interactions is described. The solute is described as a low dielectric cavity immersed in a dielectric continuum. However, the cavity is not assigned a simple geometric form but rather is determined from the van der Waals envelope of the molecule. Real and partial charges are placed on atomic nuclei as in any molecular mechanics force field. Dielectric and ionic strength effects are obtained through numerical solutions to the Poisson-Boltzmann equation, which has proved to be remarkably accurate for a wide range of applications