Parallel tempering simulations of HP-36

被引：85

作者：

Lin, CY

Hu, CK

Hansmann, UHE ^{[1
]}

机构：

[1] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

[2] Acad Sinica, Inst Phys, Taipei 115, Taiwan

来源：

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS | 2003年 / 52卷 / 03期

关键词：

protein-folding problem; structure prediction; Monte Carlo simulation; implicit solvent;

D O I：

10.1002/prot.10351

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：

We report results from all-atom Monte Carlo simulations of the 36-residue villin headpiece subdomain HP-36. Protein-solvent interactions are approximated by an implicit solvent model. The parallel tempering is used to overcome the problem of slow convergence in low-temperature protein simulations. Our results show that this technique allows one to sample native-like structures of small proteins and points out the need for improved energy functions. (C) 2003Wiley-Liss, Inc.

引用

页码：436 / 445

页数：10

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