The research proposed here is to develop a molecular theory for aqueous solvation of macromolecules. Specifically, Dr. Ichiye is interested in the solvation of entire folded proteins, not just subunits or homopolymers. The most straightforward approach to the solvation of macromolecules would appear to be via computer simulations, such as molecular dynamics simulations, in which all the solute and solvent molecules are modeled. However, when the size or number of macromolecules increases, this becomes impractical because of the large number of solvent molecules needed for sufficient layers of solvation, especially when there are long-ranged Coulombic forces. Rather than explicitly simulating all of the solvent molecules, Dr. Ichiye proposes to develop analytic theories of solvation which include the molecular nature of the solvent. This approach involves integral equation theories which predict the molecular structure of liquids given the same intermolecular potentials as used in computer simulations.
