Multipatch: um método para tesselação da superfície excludente do solvente

Abstract

To understand the behavior of molecules in liquid fase is fundamental for comprihend many chemical and physical process, became reference to severa! areas of scientific and tecnologic knowledge. Methods using polarizable continuum model (PCM) have been proposed and revised to achieve more acurated results and the aplicability of the method. MultiPatch is a analitic and eficient molecular smface tesselation method. This smface is necessary to calcule the eletrostatic component of the interaction energy between solute and solvent Delta G s. The method was tested by comparing the results for the smface area and the energy Delta G s obtained using internai methods of the software GAMESS.