C. Alhambra et al., MOLECULAR SOLVATION POTENTIAL - A NEW TOOL FOR THE QUANTUM-MECHANICALDESCRIPTION OF HYDRATION IN ORGANIC AND BIOORGANIC MOLECULES, Journal of physical chemistry, 99(10), 1995, pp. 3084-3092
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.