Liquid State Computer Simulations of Biomolecular Solvation Problems
Abstract: Recent work from this laboratory on liquid water, dilute aqueous solutions of hydrophobic, ionic and hydrophylic solutes as well as on additional solvation theory relevant to biomolecular problems is reviewed. The Proximity Criterion is used to separate the solvation environment of different functional groups. The solvation id characterized by radial distribution functions, coordination number distributions hydrogen-bond parameter distributions, solvation sites, and stereo images of selected configurations.