Atomic-level investigations on the amyloid-β dimerization process and its driving forces in water

被引：36

作者：

Chong, Song-Ho ^{[1
]}

Ham, Sihyun ^{[1
]}

机构：

[1] Sookmyung Womens Univ, Dept Chem, Seoul 140742, South Korea

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 05期

基金：

新加坡国家研究基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; ALZHEIMERS-DISEASE; PROTEIN; OLIGOMERS; DIMER; THERMODYNAMICS; AGGREGATION; MECHANISM; MONOMER;

D O I：

10.1039/c2cp23326f

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 report the spontaneous dimerization process of the full-length A beta 42 proteins in water by using unguided, fully atomistic, explicit-water molecular dynamics simulations. Based on the thermodynamic analysis, we demonstrate that A beta 42 dimerization in water occurs via a two-step nucleation-accommodation mechanism driven by water-induced force and by protein internal force, respectively.

引用

页码：1573 / 1575

页数：3

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