Interfacing Statistics, Quantum Chemistry, and Molecular Modeling
Philip S. Magee · ACS symposium series · 1989
Quantum chemistry, classical modeling and statistical approaches come together in the special arena of specific binding events at the molecular level. Such problems are treatable by a variety of precise techniques that tend to complement each other in giving different views of the same picture. This review considers the overlap of techniques in some detail and presents a new complementary method best described as a statistical docking experiment. This method permits the partial mapping of the active site in terms of energetics and mechanism at each strongly binding atom. It has the unique advantage of requiring no three-dimensional knowledge or assumptions about the active site prior to analysis. Thus, a clear view of the binding event becomes possible even when no visual experiment can be performed.