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首页> 外文期刊>Journal of the American Chemical Society >A Strand-Loop-Strand Structure Is a Possible Intermediate in Fibril Elongation: Long Time Simulations of Amyloid-beta Peptide (10-35)
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A Strand-Loop-Strand Structure Is a Possible Intermediate in Fibril Elongation: Long Time Simulations of Amyloid-beta Peptide (10-35)

机译：钢绞线-环状钢绞线结构可能是原纤维伸长的中间产物：淀粉样β肽（10-35）的长时间仿真。

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摘要

A total of 6.2 mus molecular dynamics simulations of amyloid-beta (10-35) (Abeta) were performed in explicit water solvent.The results reveal that the collapsed-coil (cc) structure determined by experiments is stable at pH 5.6 for hundreds of nanoseconds,but it can exchange with a strand-loop-strand (SLS) structure on the microsecond time scale.The SLS structure has D23-K28 as a reverse loop and the central hydrophobic core and the C-terminal in hydrophobic contact.This SLS structure topologically resembles the proposed monomer conformation in fibrils.Since it has been suggested that a special conformation of Abeta is needed when the monomer binds to fibril ends to elongate fibrils,we propose that the SLS structure may be an important intermediate binding structure for Abeta fibril growth.Simulations at pH 2.0,which is used to mimic the mutation of E22Q and D23N,and at high temperature (400 K) indicate that the SLS structure is considerably populated under these conditions while the cc structure is disrupted.These results imply that the SLS structures may also be a binding intermediate in other conditions such as E22Q and/or D23N mutations and high temperature,which have been proved to promote fibril formation previously.
机译：在显性水溶剂中进行了6.2 mus的β-淀粉样蛋白（10-35）（Abeta）分子动力学模拟，结果表明，通过实验确定的塌陷线圈（cc）结构在pH 5.6下对数百个稳定。纳秒级，但它可以在微秒级的时间内交换成链环链（SLS）结构。SLS结构具有D23-K28作为反向环，并且中心疏水核与C末端处于疏水接触。由于拓扑结构类似于原纤维中拟议的单体构象。由于已提出当单体结合到原纤维末端以形成细长原纤维时需要特殊的Abeta构象，因此我们建议SLS结构可能是Abeta原纤维的重要中间结合结构pH 2.0的模拟（用于模拟E22Q和D23N的突变）以及在高温（400 K）下的模拟表明，在这些条件下，SLS结构在此条件下有很多这些结果表明，SLS结构在其他条件下也可能是结合中间体，例如E22Q和/或D23N突变和高温，这些条件先前已被证明可促进原纤维形成。

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  • 来源
    《Journal of the American Chemical Society》 |2005年第44期|p.15408-15416|共9页
  • 作者

    Wei Han; Yun-Dong Wu;

  • 作者单位

    Contribution from the Department of Chemistry,The Hong Kong University of Science & Technology,Clear Water Bay,Kowloon,Hong Kong,China,and State Key Lab of Molecular Dynamics and Stable Structures,College of Chemistry,Peking University,Beijing,China;

    Contribution from the Department of Chemistry,The Hong Kong University of Science & Technology,Clear Water Bay,Kowloon,Hong Kong,China,and State Key Lab of Molecular Dynamics and Stable Structures,College of Chemistry,Peking University,Beijing,China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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