Protein folding simulations by generalized-ensemble algorithms

被引：0
|
作者：
Okamoto, Y [1 ]
机构：
[1] Inst Mol Sci, Detp Theoret Studies, Okazaki, Aichi 4448585, Japan
来源：
OLD AND NEW VIEWS OF PROTEIN FOLDING | 1999年 / 1194卷
关键词：
generalized ensemble; multicanonical algorithm; simulated annealing; protein folding simulations; Monte Carlo;
D O I：
暂无
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Monte Carlo simulations based on simulated annealing and multicanonical algorithm have been performed to predict the secondary and tertiary structures of oligopeptide systems. Two oligopeptides, C-peptide of ribonuclease A and the fragment BPTI(16-36) of bovine pancreatic trypsin inhibitor, were studied. Only the amino-acid sequence information was used as input and initial conformations were randomly generated. The lowest-energy conformations obtained have alpha-helix structure and beta-sheet structure for C-peptide and BPTI(16-36), respectively, in remarkable agreement with experimental results.
引用
收藏
页码：227 / 236
页数：10
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