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.