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Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations
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Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations
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Journal Article
Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations
2020
Overview
Amyloid-β aggregation is one of the principal causes of amyloidogenic diseases that lead to the loss of neuronal cells and to cognitive impairments. The use of gold nanoparticles treating amyloidogenic diseases is a promising approach, because the chemistry of the gold surface can be tuned in order to have a specific binding, obtaining effective tools to control the aggregation. In this paper, we show, by means of Replica Exchange Solute Tempering Molecular Simulations, how electrostatic interactions drive the absorption of Amyloid-β monomers onto citrates-capped gold nanoparticles. Importantly, upon binding, amyloid monomers show a reduced propensity in forming β-sheets secondary structures that are characteristics of mature amyloid fibrils.
Publisher
MDPI
Subject
/ Amyloid beta-Peptides - chemistry
/ Amyloid beta-Peptides - metabolism
/ Amyloidogenic Proteins - chemistry
/ Amyloidogenic Proteins - metabolism
/ Kinetics
/ Metal Nanoparticles - chemistry
/ Molecular Dynamics Simulation
/ Peptide Fragments - chemistry
/ Peptide Fragments - metabolism
