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题名: Discriminating early stage A beta 42 monomer structures using chirality-induced 2DIR spectroscopy in a simulation study
作者: Zhuang, Wei1;  Sgourakis, Nikolaos G.2;  Li, Zhenyu3;  Garcia, Angel E.2;  Mukamel, Shaul4
关键词: amyloid ;  REMD ;  nonlinear spectroscopy
刊名: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
发表日期: 2010-09-07
DOI: 10.1073/pnas.1002131107
卷: 107, 期:36, 页:15687-15692
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
英文摘要: Elucidating the structural features of the A beta monomer, the peptide constituent of amyloid fibrils found in Alzheimer's disease, can enable a direct characterization of aggregation pathways. Recent studies support the view that the ensemble of A beta 42 monomers is a mixture of diverse ordered and disordered conformational species, which can be classified according to the formation of a characteristic beta-hairpin conformation in a certain region. Despite the disparity in the structural features of these species, commonly used spectroscopic techniques such as NMR may not directly trace the conformational dynamics in the ensemble due to the limited time resolution and the lack of well-resolved spectral features for different comformers. Here we use molecular dynamics simulations combined with simulations of two-dimensional IR (2DIR) spectra to investigate the structure of these species, their interchange kinetics, and their spectral features. We show that while the discrimination efficiency of the ordinary, nonchiral 2DIR signal is limited due to its intrinsic dependence on common order parameters that are dominated by the generally unstructured part of the sequence, signals with carefully designed chirality-sensitive pulse configurations have the high resolution required for differentiating the various monomer structures. Our combined simulation studies indicate the power of the chirality-induced (CI) 2DIR technique in investigating early events in A beta 42 aggregation and open the possibility for their use as a novel experimental tool.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  BETA-AMYLOID FIBRILS ;  ALZHEIMERS-DISEASE ;  HYDROGEN-BOND ;  MOLECULAR-DYNAMICS ;  PEPTIDE ;  WATER ;  PROTEINS ;  IR ;  SPECTRA
语种: 英语
WOS记录号: WOS:000281637800013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142062
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Rensselaer Polytech Inst, Ctr Biotechnol & Interdisciplinary Studies, Troy, NY 12180 USA
3.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscal, Hefei 230026, Anhui, Peoples R China
4.Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

Recommended Citation:
Zhuang, Wei,Sgourakis, Nikolaos G.,Li, Zhenyu,et al. Discriminating early stage A beta 42 monomer structures using chirality-induced 2DIR spectroscopy in a simulation study[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2010,107(36):15687-15692.
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