PLEC: a program for building, modelling and optimizing polypeptide structures

Abstract A Fortran 77 program is presented which is capable of modelling the three-dimensional structure of polypeptides by minimizing a general function containing two user-weighted terms: a conformational energy term based on Fraga's (J. Comput. Chem 3 (1982) 329) atom-pair potential and a fitting term to introduce distance constraints from an X-ray structure. Title of program: PLEC Catalogue Id: ABZE_v1_0 Nature of problem Building of a polypeptide chain from its amino acid sequence and a set of bond torsion angles; optimization of the structure by energy minimization and/or fitting to a known structure. Versions of this program held in the CPC repository in Mendeley Data ABZE_v1_0; PLEC; 10.1016/0010-4655(91)90056-Q This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)