Molecular simulation of the reversible mechanical unfolding of proteins

被引：58

作者：

Rathore, N ^{[1
]}

Yan, QL ^{[1
]}

de Pablo, JJ ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Biol & Chem Engn, Madison, WI 53706 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 12期

关键词：

D O I：

10.1063/1.1649314

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：

In this work we have combined a Wang-Landau sampling scheme [F. Wang and D. Landau, Phys. Rev. Lett. 86, 2050 (2001)] with an expanded ensemble formalism to yield a simple and powerful method for computing potentials of mean force. The new method is implemented to investigate the mechanical deformation of proteins. Comparisons are made with analytical results for simple model systems such as harmonic springs and Rouse chains. The method is then illustrated on a model 15-residue alanine molecule in an implicit solvent. Results for mechanical unfolding of this oligopeptide are compared to those of steered molecular dynamics calculations. (C) 2004 American Institute of Physics.

引用

页码：5781 / 5788

页数：8

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