Potential Energy of the Smoothed Surface of a Molecule in Its Interaction with a Solvent

摘要

A procedure was developed for calculating the potential of the smoothed surface of a solute molecule in its interaction with the solvent.The potential map of the smoothed surface was calculated for a series of molecules,including those containing various heteroatoms.A method was suggested for calculating the averaged potential of the solute molecule surface,taking into account the dynamics of solvation.The total energy of interaction of a solute molecule with the surrounding solvent was estimated.