Simulations of a small protein in a specifically designed generalized ensemble

被引：7

作者：

Hansmann, UHE ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW E | 2004年 / 70卷 / 01期

关键词：

D O I：

10.1103/PhysRevE.70.012902

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

We describe a variant of the generalized-ensemble approach that allows faster simulations for special classes of proteins. We test this technique for an all-atom model of the 36-residue protein HP-36. The dependence of various thermodynamic quantities on small modifications of the solvent representation is explored. Configurations with a root-mean square deviation of less than 4 A to the experimentally determined structure are observed.

引用

页数：4

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