Use of buildup and energy‐minimization procedures to compute low‐energy structures of the backbone of enkephalin

Abstract A method for the conformational analysis of a polypeptide, using buildup and energy‐minimization procedures, is presented. It has been tested by computing the conformation of the backbone of Met‐enkephalin, a pentapeptide, and comparing the results with those obtained by a Monte Carlo procedure. The agreement between the results of the two different methods indicates that the multiple‐minima problem has been overcome for the enkephalin molecule (with fixed side‐chain conformations). The buildup procedure uses objective criteria, which should be applicable to the conformational analysis of polypeptides much larger than enkephalin. With anticipated advances in supercomputers, the methodology should be applicable to proteins.