An enhanced version of SMMP-open-source software package for simulation of proteins

被引：45

作者：

Eisenmenger, F

Hansmann, UHE

Hayryan, S

Hu, CK ^{[1
]}

机构：

[1] Forschungsinst Mol Pharmakol, D-13125 Berlin, Germany

[2] Michigan Technol Univ, Houghton, MI 49931 USA

[3] Acad Sinica, Inst Phys, Taipei 11529, Taiwan

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2006年 / 174卷 / 05期

基金：

美国国家科学基金会;

关键词：

FORTRAN package; protein folding; Monte Carlo; minimization; generalized-ensemble siniulations; structure prediction;

D O I：

10.1016/j.cpc.2005.10.013

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We describe a revised and updated version of the program package SMMP (Simple Molecular Mechanics for Proteins) [F. Eisenmenger, U.H.E. Hansmann, Sh. Hayryan, C.-K. Hu, Comput. Phys. Comm. 138 (2001) 192-212]. SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model. It is designed as a simple and inexpensive tool for researchers and students to become familiar with protein simulation techniques. This announcement describes the first major revision of this software package and its newly added features.

引用

页码：422 / 429

页数：8

共 18 条

[11] ENERGY PARAMETERS IN POLYPEPTIDES .7. GEOMETRIC PARAMETERS, PARTIAL ATOMIC CHARGES, NONBONDED INTERACTIONS, HYDROGEN-BOND INTERACTIONS, AND INTRINSIC TORSIONAL POTENTIALS FOR NATURALLY OCCURRING AMINO-ACIDS [J].