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- W2388896498 abstract "The Cu2+-bound and metal-free α-synuclein(1-17) peptides were simulated with the GROMOS 43A1 force field in the GROMACS package.There were six groups and each group was run for 500 ns in the physiological environment,giving a total of 3 μs.It was found that the Cu2+-bound α-synuclein(1-17) peptide contained more unfluctuating secondary structure samples and more β-conformations than the metal-free α-synuclein(1-17) peptide.Simulations indicate that the Cu2+-bound α-synuclein(1-17) peptide prefers conformations that allow larger solvent exposure of hydrophobic residues than the metal-free α-synuclein(1-17) peptide,which provides underlying evidence for why Cu2+ promotes the aggregation of α-synuclein.By mapping the free energy surface landscape,we found that conformations of Cu2+-bound α-synuclein(1-17) peptide distribute more compactly than the metal-free α-synuclein(1-17) peptide.The results are almost the same as the central conformation obtained by conformational clustering analysis.These new findings indicate that Cu2+ modulates the conformation of α-synuclein from intrinsic disorder to order,which is central to the conformational dynamic and thermodynamic properties of the Cu2+-bound and metal-free α-synuclein(1-17) peptides at the molecular level.This work is propitious to understanding the mechanisms of Cu2+ participation in the fibrillization of α-synuclein." @default.
- W2388896498 created "2016-06-24" @default.
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- W2388896498 date "2012-01-01" @default.
- W2388896498 modified "2023-09-23" @default.
- W2388896498 title "Effect of α-Synuclein(1-17) Peptide for Cu～(2+)-Bound and Metal-Free Forms by Molecular Dynamics Simulations" @default.
- W2388896498 hasPublicationYear "2012" @default.
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