On the Relation Between Charge Redistribution and Intermolecular Forces in Models for Molecular Interactions in Biology

Abstract

Investigations of enzyme-substrate interactions are of special interest in the application of quantum chemistry to the study of biological mechanisms because the structures and the properties of enzymes have been studied extensively and in detail by many experimental techniques. The basic information is therefore available to elucidate the molecular details of the mechanisms and to understand the specific functional roles of the structural components of the enzyme and of the substrates or inhibitors. Because the intermediate stages of the mechanisms proposed for the function of many enzymes are often not well delineated, theoretical studies can contribute directly to the elucidation of these fundamental processes by combining the information obtained experimentally from a variety of sources and by analy it in in a unified formalism. This can be achieved by modeling the structural components and by simulating mechanisms of interaction between the enzyme, and substrates or inhibitors. These calculations can be expected to reveal the nature of the intermolecular forces involved in these interactions and to provide a useful basis both for the comparison of proposed mechanisms and for the description of the roles played by the functional groups.