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Fibrillation-prone conformations of the amyloid-β-42 peptide at the gold/water interface

Content Provider	Royal Society of Chemistry (RSC)
Author	Bellucci, Luca Bussi, Giovanni Corni, Stefano Felice, Rosa Di
Copyright Year	2017
Abstract	Proteins in the proximity of inorganic surfaces and nanoparticles may undergo profound adjustments that trigger biomedically relevant processes, such as protein fibrillation. The mechanisms that govern protein–surface interactions at the molecular level are still poorly understood. In this work, we investigate the adsorption onto a gold surface, in water, of an amyloid-β (Aβ) peptide, which is the amyloidogenic peptide involved in Alzheimer's disease. The entire adsorption process, from the peptide in bulk water to its conformational relaxation on the surface, is explored by large-scale atomistic molecular dynamics (MD) simulations. We start by providing a description of the conformational ensemble of Aβ in solution by a 22 μs temperature replica exchange MD simulation, which is consistent with previous results. Then, we obtain a statistical description of how the peptide approaches the gold surface by multiple MD simulations, identifying the preferential gold-binding sites and giving a kinetic picture of the association process. Finally, relaxation of the Aβ conformations at the gold/water interface is performed by a 19 μs Hamiltonian-temperature replica exchange MD simulation. We find that the conformational ensemble of Aβ is strongly perturbed by the presence of the surface. In particular, at the gold/water interface the population of the conformers akin to amyloid fibrils is significantly enriched, suggesting that this extended contact geometry may promote fibrillation.
Starting Page	2279
Ending Page	2290
Page Count	12
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	9
Issue Number	6
Journal	Nanoscale
DOI	10.1039/c6nr06010b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Conformational ensembles Amyloid beta Adsorption Molecular dynamics Amyloid Contact geometry Peptide Protein Parallel tempering
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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