Abstract To understand and calculate the interactions of a solute with a solvent, a good method of computing the molecular surface is needed. Three kinds of surfaces may be used...
Abstract A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a cont...
Abstract The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a...
Abstract The algorithm used by the program GEPOL for a finer description of molecular surface (for a fast calculation of molecular area and volume and for an efficient selection...
h-index: Number of publications with at least h citations each.