富勒烯与β淀粉样肽低聚体结合的分子动力学模拟

doi:10.3866/PKU.WHXB201405291

Abstract

Abstract:

We investigated the binding process of fullerene to fibril-like Aβ42 oligomers by performing multiple molecular dynamics simulations. It was observed that the C₆₀ molecule searched a series of positions on the surfaces of the Aβ42 oligomers 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: Multi-site binding, Binding energy, Secondary structure disruption, Hydrophobic cave, Groove-rolling mechanism

ZHOU Xiao-Ying, XI Wen-Hui, WEI Guang-Hong. Molecular Dynamics Simulations on the Binding of Fullerene to Amyloid-β Oligomers[J]. Acta Phys. -Chim. Sin. 2014, 30(8), 1587-1596. doi: 10.3866/PKU.WHXB201405291

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

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