Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide

Turner, Matthew, Mutter, Shaun T., Deeth, Robert J. and Platts, James A. (2018) Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide. PLoS One, 13 (3). e0193668. ISSN 1932-6203 (doi:10.1371/journal.pone.0193668)

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Abstract

We report microsecond timescale molecular dynamics simulation of the complex formed between Pt(II)-phenanthroline and the 16 N-terminal residues of the Aβ peptide that is implicated in the onset of Alzheimer’s disease, along with equivalent simulations of the metal-free peptide. Simulations from a variety of starting points reach equilibrium within 100 ns, as judged by root mean square deviation and radius of gyration. Platinum-bound peptides deviate rather more from starting points, and adopt structures with larger radius of gyration, than their metal-free counterparts. Residues bound directly to Pt show smaller fluctuation, but others actually move more in the Pt-bound peptide. Hydrogen bonding within the peptide is disrupted by binding of Pt, whereas the presence of salt-bridges are enhanced.

Item Type: Article
Additional Information: Article number = e0193668
Research Areas: A. > School of Science and Technology > Natural Sciences
Item ID: 26146
Notes on copyright: Copyright: © 2018 Turner et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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Depositing User: Shaun Mutter
Date Deposited: 08 Feb 2019 11:04
Last Modified: 03 May 2019 12:25
URI: https://eprints.mdx.ac.uk/id/eprint/26146

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