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
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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.
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