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Data for Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-beta peptide
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Platts, James A., Turner, Matthew A. P., Mutter, Shaun T. and Deeth, Robert J. (2017) Data for Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-beta peptide. [Dataset]
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Official URL: http://doi.org/10.5281/zenodo.1050388
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: | Dataset | ||||||
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Subjects: | Q Science > QD Chemistry Q Science > QP Physiology |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||
Type of Data: | Experimental data | ||||||
Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Simulation methods, Ligand field theory, Amyloid beta-protein -- Research | ||||||
Publisher: | University of Warwick, Department of Physics | ||||||
Official Date: | 17 November 2017 | ||||||
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Status: | Not Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Media of Output (format): | .tar.gz | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Copyright Holders: | University of Warwick | ||||||
Description: | Data record consists of a data archive file in .tar.gz format. |
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