The Alzheimer β-amyloid (Aβ1-39) dimer in an implicit solvent

被引：40

作者：

Anand, Priya ^{[1
]}

Nandel, Fateh S. ^{[1
]}

Hansmann, Ulrich H. E. ^{[2
]}

机构：

[1] Panjab Univ, Dept Biophys, Chandigarh 160014, India

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 19期

基金：

美国国家科学基金会;

关键词：

biochemistry; biomedical engineering; diseases; molecular biophysics; molecular dynamics method; proteins;

D O I：

10.1063/1.3021062

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：

Oligomers of A beta peptides are suspected as the underlying cause of Alzheimer disease. Knowledge of their structural properties could therefore lead to a deeper understanding of the mechanism behind the outbreak of this disease. As a step in this direction we have studied A beta dimers by all-atom molecular dynamics simulations. Equilibrated structures at 300 K were clustered into different families with similar structural features. The dominant cluster has parallel N-terminals and a well defined segment Leu17-Ala21 that are stabilized by salt bridges between Lys28 of one chain and either Glu22 or Asp23 of the other chain. The formation of these salt bridges may be the limiting step in oligomerization and fibrillogenesis.

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页数：7

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