Journal of Physical Chemistry, Vol.99, No.10, 3084-3092, 1995
Molecular Solvation Potential - A New Tool for the Quantum-Mechanical Description of Hydration in Organic and Bioorganic Molecules
A new method for the representation of interactions between solutes and their hydration waters is presented. The algorithm is based on a generalization of the molecular interaction potential. The method, after a careful parametrization of the van der Waals interactions between the solute and the waters, provides a very accurate quasi-quantum mechanical picture of the hydration characteristics of the solute. Some applications of the method to the study of hydration patterns of relevant molecules are reported.
Keywords:EFFECTIVE PAIR POTENTIALS;FREE-ENERGIES;ELECTROSTATIC POTENTIALS;DYNAMICS SIMULATIONS;COMPUTER-SIMULATION;LIQUID WATER;CHARGES;CONTINUUM;MODEL;SOLVENT