THEORETICAL CONSTRUCTION OF A POLYPEPTIDE

This paper describes a method for the theoretical construction of a polypeptide and a prediction of its properties in a manner which parallels its experimental synthesis by the linking of individual peptide groups. Theory defines atoms and functional groupings of atoms, as bounded regions of real space. Properties of a molecule are obtained by summing the corresponding properties of the constituent atoms or groups. It is shown that the properties of di- and tripeptides can be sucessfully predicted by linking peptide groups prepared by cleaving the C-N interatomic surface of the amide bond in their formyl and/or amide adducts. The properties considered are those which determine molecular recognition. It is demonstrated that chemical similarity is defined and determined by a comparison of properties at the atomic level and that molecular complementarity is contained within the topology of the Laplacian of the charge density, by complementing the local charge concentrations and depletions on one molecule with the respective local charge depletions and concentrations on the other.