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)

摘要：本文提出一款Fortran 77程序，可通过最小化包含两项用户自定义加权项的通用函数，实现多肽（polypeptide）三维结构的建模。该通用函数包含两项加权项：其一为基于Fraga发表于《计算化学期刊（Journal of Computational Chemistry）》1982年第3卷第329页的原子对势（atom-pair potential）的构象能项（conformational energy term），其二为用于引入X射线结构（X-ray structure）距离约束的拟合项（fitting term）。
程序名称：PLEC
目录编号：ABZE_v1_0

程序解决的问题：从氨基酸序列与一组键扭转角构建多肽链，并通过能量最小化或拟合已知结构的方式对该三维结构进行优化。

本程序收录于Mendeley Data的CPC程序库中，对应版本为ABZE_v1_0；程序简称PLEC；引用标识：10.1016/0010-4655(91)90056-Q

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）