MOLECULAR SOLVATION POTENTIAL - A NEW TOOL FOR THE QUANTUM-MECHANICALDESCRIPTION OF HYDRATION IN ORGANIC AND BIOORGANIC MOLECULES

A new method for the representation of interactions between solutes an d their hydration waters is presented. The algorithm is based on a gen eralization of the molecular interaction potential. The method, after a careful parametrization of the van der Waals interactions between th e solute and the waters, provides a very accurate quasi-quantum mechan ical picture of the hydration characteristics of the solute. Some appl ications of the method to the study of hydration patterns of relevant molecules are reported.