Solution effects and the folding of an artificial peptide

被引：5

作者：

Alves, NA

Hansmann, UHE

机构：

[1] Univ Sao Paulo, Dept Fis & Matemat, FFCLRP, BR-14040901 Ribeirao Preto, SP, Brazil

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 37期

关键词：

D O I：

10.1021/jp034964z

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 explore for a simple artificial peptide, Ala(10)-GIY(5)-Ala(10), the relation between secondary structure formation and folding and its dependence on the solvent model. Our data rely on multicanonical Monte Carlo simulations where the interactions among all atoms are taken into account. Three implicit solvent models are considered to approximate the interaction between protein and the surrounding water, and the results are compared to previous data from gas-phase simulations. Our data indicate that the final structure and the details of the folding process depend strongly on how the solvent environment affects secondary structure formation.

引用

收藏

页码：10284 / 10291

页数：8

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