Characterization of Protein Folding by Dominant Reaction Pathways

被引：24

作者：

Faccioli, Pietro ^{[1
,2
]}

机构：

[1] Univ Trent, Dipartimento Fis, I-38050 Trento, Italy

[2] Ist Nazl Fis Nucl, I-38050 Trento, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 44期

关键词：

D O I：

10.1021/jp805762d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We assess the reliability of the recently developed approach denominated dominant reaction pathways (DRP) by studying the folding of a 16 residue beta-hairpin, within a coarse-grained Go-type model. We show that the DRP predictions are in quantitative agreement with the results of molecular dynamics simulations performed in the same model. On the other hand, in the DRP approach, the computational difficulties associated with the decoupling of time scales are rigorously bypassed. The analysis of the important transition pathways supports a picture of the beta-hairpin folding, in which the reaction is initiated by the collapse of the hydrophobic cluster.

引用

页码：13756 / 13764

页数：9

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