MOLECULAR-DYNAMICS AND MONTE-CARLO SIMULATIONS FAVOR THE ALPHA-HELICAL FORM FOR ALANINE-BASED PEPTIDES IN WATER

被引：104

作者：

TIRADORIVES, J

MAXWELL, DS

JORGENSEN, WL

机构：

[1] Department of Chemistry, Yale University, New Haven

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 24期

关键词：

D O I：

10.1021/ja00077a066

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics and Monte Carlo simulations of a capped undecaalanine peptide were conducted to determine the preferred helical conformation in water. The results clearly favor the alpha-helical form over the 3(10) alternative, in contrast to recent ESR findings. A molecular dynamics simulation started at the 3(10) conformation converges rapidly to an alpha-helix, and the free energy profile calculated via Monte Carlo simulations shows the alpha-helix to be more stable by ca. 1.0 kcal.mol-1 per residue.

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页码：11590 / 11593

页数：4

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