Molecular dynamics study of structural properties of β-sheet assemblies formed by synthetic de novo oligopeptides

被引：12

作者：

Bellesia, Giovanni ^{[1
]}

Fedorov, Maxim V. ^{[1
]}

Timoshenko, Edward G. ^{[1
]}

机构：

[1] Univ Coll Dublin, Sci Ctr S, Sch Chem & Chem Biol,Conway Inst Biomol & Biomed, Lab Biomol Conformat,Ctr Synth & Chem Biol, Dublin 4, Ireland

来源：

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS | 2007年 / 373卷

关键词：

peptide-based clusters; supramolecular chirality; molecular dynamics;

D O I：

10.1016/j.physa.2006.06.011

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study, by means of molecular dynamics (MD) simulations with explicit water, the structure and stability of beta-sheet tapes, ribbons and double ribbons formed by rationally designed oligopeptides P-11-I and P-11-II in aqueous solutions. Two different methods for the treatment of the electrostatic interactions were considered: a smoothly shifted spherical cutoff approach under spherical harmonic conditions, and the particle mesh Ewald technique. We investigate the transfer of chirality from single L-aminoacids to the molecular scale of oligopeptides and from the latter to the supramolecular scale of peptide clusters. Furthermore, we obtain structural data for the representative conformations of these clusters, as well as study various average properties of their geometry. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：455 / 476

页数：22

共 47 条

[1] Responsive gels formed by the spontaneous self-assembly of peptides into polymeric beta-sheet tapes [J].