Electrostatic Complementarities between Guest Ligands and Host Enzymes

Abstract

A method is described for visualizing electrostatic complementarity between a guest ligand and a host enzyme by using molecular graphics and drawing a correlation map. First, two kinds of electrostatic potentials were calculated and illustrated on the surface of the guest molecule. One is due to the host enzyme and the other is due to the guest molecule itself. Second, the correlation between these two molecular surfaces was calculated and illustrated. Simultaneously, the correlation map was given with a well-defined correlation coefficient. This method provides a helpful tool for understanding the specific electrostatic recognition geometrically and quantitatively.