Carbopeptoid folding: Effects of stereochemistry, chain length, and solvent

被引：21

作者：

Baron, R ^{[1
]}

Bakowies, D ^{[1
]}

van Gunsteren, WF ^{[1
]}

机构：

[1] ETH, Phys Chem Lab, CH-8093 Zurich, Switzerland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 31期

关键词：

computer chemistry; conformation analysis; molecular dynamics; peptide folding; tetrahydrofurans;

D O I：

10.1002/anie.200454114

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Shaping up nicely: Carbopeptoids with THF rings in their backbone show distinct folding behavior depending on chain length, configuration, and solvent polarity. Molecular dynamics simulations of the folding yield averaged proton-proton distances in good agreement with experimental NOE data. They show, however, that a number of folds are important (b-d), whereas NOE data are usually interpreted in terms of single structures (a).

引用

页码：4055 / 4059

页数：5

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[3]

2-O

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