Multicanonical simulations of some peptides

被引：2

作者：

Arkin, H

Yasar, F

Çelik, T ^{[1
]}

Berg, BA

Meirovitch, H

机构：

[1] Hacettepe Univ, Dept Phys, TR-06532 Ankara, Turkey

[2] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA

[3] Florida State Univ, CSIT, Tallahassee, FL 32306 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 147卷 / 1-2期

关键词：

D O I：

10.1016/S0010-4655(02)00329-6

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A brief discussion of the multicanonical simulation method is given and the results of our simulations of the peptides Leu-enkephalin and deltorphin (in vacuum) are presented. For Leu-enkephalin the determination of the a priori unknown multicanonical weight factors by a recursion is demonstrated, a comparison to the canonical simulations at fixed temperature is done and the effectiveness of the multicanonical simulation method is discussed. Ramachandran plots are shown for deltorphin and interpreted in favor of a funnel kind of picture. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：600 / 603

页数：4

共 12 条

[1] Multicanonical simulations of five tetrapeptide sequences in the central domain of HMW glutenin [J].