Introduction of solvent effects in the electrostatic recognition of biological receptors

Abstract

Molecular electrostatic potentials of a molecule K, immersed in a solvent but in close contact with a bulky molecular system, have been computed at different levels of approximation to derive a new molecular index of the propensity of K to be bound to appropriate chemical groups of the bulky system (e.g. the substrate—receptor interaction in biochemical reactions). This index differs from the usual molecular electrostatic potential computed in vacuo, because it takes into account the effect of the solvent (after the partial desolvation due to the intimate contact with the bulky system) and, if desired, the effect of the electrostatic interaction with the bulky system itself.