The Library
Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide
Tools
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. doi:10.1371/journal.pone.0193668 ISSN 1932-6203.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: https://doi.org/10.1371/journal.pone.0193668
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: | Journal Article | ||||||
---|---|---|---|---|---|---|---|
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
SWORD Depositor: | Library Publications Router | ||||||
Journal or Publication Title: | PLoS One | ||||||
Publisher: | Public Library of Science | ||||||
ISSN: | 1932-6203 | ||||||
Official Date: | 6 March 2018 | ||||||
Dates: |
|
||||||
Volume: | 13 | ||||||
Number: | 3 | ||||||
Article Number: | e0193668 | ||||||
DOI: | 10.1371/journal.pone.0193668 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
RIOXX Funder/Project Grant: |
|
||||||
Related URLs: |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |