Optimized monopole expansions for the representation of the electrostatic properties of polypeptides and proteins

Publisher Website
Google Scholar
Abstract
Optimized monopole expansions for the peptide subunits of proteins are developed by a reparameterization of the Hückel–Del Re procedure designed to reproduce closely the electrostatic properties obtained with ab initio OMTP multipole expansions. It is shown that satisfactory values of both potential and field may be obtained for different conformations of the peptide backbone as well as for the common side chains. A comparison is presented for the pentadecapeptide Gramicidin A.