Free-energy landscape for β hairpin folding from combined parallel tempering and metadynamics

被引：422

作者：

Bussi, Giovanni ^{[1
]}

Gervasio, Francesco Luigi ^{[1
]}

Laio, Alessandro ^{[1
]}

Parrinello, Michele ^{[1
]}

机构：

[1] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 128卷 / 41期

关键词：

D O I：

10.1021/ja062463w

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We develope a new free-energy method, based on the combination of parallel tempering and metadynamics, and apply this method to the calculation of the free-energy landscape of the folding, hairpin in explicit water. We show that the combined method greatly improves the performance of both parallel tempering and metadynamics. In particular, we are able to sample the high free-energy regions, which are not accessible with conventional parallel tempering. We use our results to calculate the difference in entropy and enthalpy between the folded and the unfolded state and to characterize the most populated configurations in the relevant free-energy basins.

引用

页码：13435 / 13441

页数：7

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