Folding free-energy landscape of a 10-residue mini-protein, chignolin

被引：95

作者：

Satoh, Daisuke ^{[1
]}

Shimizu, Kentaro ^{[1
]}

Nakamura, Shugo ^{[1
]}

Terada, Tohru ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Agr & Life Sci, Bunkyo Ku, Tokyo 1138657, Japan

来源：

FEBS LETTERS | 2006年 / 580卷 / 14期

关键词：

folding simulation; molecular dynamics; multicanonical; generalized born model; chignolin; beta-hairpin;

D O I：

10.1016/j.febslet.2006.05.015

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：

Chignolin is an artificial mini-protein composed of 10 residues (GYDPETGTWG) that has been shown to cooperatively fold into a beta-hairpin structure in water. We extensively explored the conformational space of chignolin using a 180-ns multicanonical molecular dynamics (MD) simulation and analyzed its folding free-energy landscape. In the MD trajectory, we found structures that satisfy 99% of the experimental restraints and are quite close to the experimentally determined structures with C-alpha root-mean-square-deviations of less than 0.5 angstrom. These structures formed a large cluster in the conformational space with the largest probability of existence, agreeing well with the experiment. (c) 2006 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

引用

页码：3422 / 3426

页数：5

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