Turner, Matthew, Mutter, Shaun, Deeth, Robert J. and Platts, James ORCID: https://orcid.org/0000-0002-1008-6595 2018. Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide. PLoS ONE 13 (3) , -. 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 metalfree 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 |
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Date Type: | Publication |
Status: | Published |
Schools: | Chemistry Advanced Research Computing @ Cardiff (ARCCA) |
Publisher: | Public Library of Science |
ISSN: | 1932-6203 |
Funders: | Engineering and Physical Sciences Research Council |
Date of First Compliant Deposit: | 27 March 2018 |
Date of Acceptance: | 15 February 2018 |
Last Modified: | 04 May 2023 21:24 |
URI: | https://orca.cardiff.ac.uk/id/eprint/110255 |
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