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

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: 29 May 2014
Fund Project:

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.
- Multi-site binding,
- Binding energy,
- Secondary structure disruption,
- Hydrophobic cave,
- Groove-rolling mechanism
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