富勒烯与β淀粉样肽低聚体结合的分子动力学模拟

引用本文: 周晓颖, 郗文辉, 韦广红. 富勒烯与β淀粉样肽低聚体结合的分子动力学模拟[J]. 物理化学学报, 2014, 30(8): 1587-1596. doi: 10.3866/PKU.WHXB201405291 shu

Citation: ZHOU Xiao-Ying, XI Wen-Hui, WEI Guang-Hong. Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oli mers[J]. Acta Physico-Chimica Sinica, 2014, 30(8): 1587-1596. doi: 10.3866/PKU.WHXB201405291 shu

富勒烯与β淀粉样肽低聚体结合的分子动力学模拟

基金项目:
国家自然科学基金（11274075）资助项目.

摘要:

本文通过分子动力学模拟研究富勒烯在Aβ42 低聚体表面的结合过程. 在结合过程中，C₆₀在Aβ表面经历一系列尝试过程，最终找到某个稳定的结合位点. 根据结合的残基不同，这些结合位点可以分为六类，其中核心疏水区域（CHC）位点（¹⁷LVFFA²¹）及Turn 27-31 位点（²⁷NKGAI³¹）具有最强的结合稳定性. 二者的结合主要通过范德华作用稳定，而溶剂化效应则起相反作用. 在这六类位点中的两个位点，观察到C₆₀会对Aβ二级结构起破坏作用. 其一位于核心疏水区域，C₆₀有挤入多肽β片层中间的趋势；另外一位点位于N端，C₆₀能够破坏外侧Aβ的3-5 号残基的主链氢键，瓦解其末端的β片结构. 这两个过程对理解富勒烯抑制Aβ聚集的微观机制提供了帮助. 此外，在Turn 27-31 位点以及Y10-H14 位点，发现了富勒烯与Aβ纤维样聚集体结合的沟槽滚动机制，即富勒烯能够在淀粉样低聚体表面形成的特定沟槽内滚动. 这一特征有助于预测富勒烯在其它淀粉样多肽表面的结合位点及结合行为.

关键词:

English

Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oli mers

1.
Department of Physics, Fudan University, Key Laboratory for Computational Physical Sciences Ministry of Education, State Key Laboratory of Surface Physics, Shanghai 200433, P. R. China
Received Date: 11 April 2014
Available Online: 18 July 2014
Fund Project:
国家自然科学基金（11274075）资助项目.

Abstract:

We investigated the binding process of fullerene to fibril-like Aβ42 oli mers by performing multiple molecular dynamics simulations. It was observed that the C₆₀ molecule searched a series of positions on the surfaces of the Aβ42 oli mers before finding a stable binding state. Multi-binding sites have been identified and these can be classified into six types according to the type of residue in contact with the fullerene. The sites near the central hydrophobic core (CHC) (¹⁷LVFFA²¹) and the turn region (²⁷NKGAI³¹) were identified as the most suitable sites with the lowest associated binding energies. These bound states were primarily stabilized by van der Waals interactions, while the solvation effect acted as a destabilizing factor.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

富勒烯与β淀粉样肽低聚体结合的分子动力学模拟

English

Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oli mers

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富勒烯与β淀粉样肽低聚体结合的分子动力学模拟

English

Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oli mers

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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