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Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides

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posted on 2024-09-18, 10:22 authored by Shaun MutterShaun Mutter, James PlattsJames Platts

Ligand Field Molecular Mechanics (LFMM) parameters are developed for Cu(II) bound to models of amyloid-beta peptide, and used to describe larger systems. Data available includes LFMM parameters, DL_POLY (Daresbury Molecular Simulation Package) input and output files, and coordinates of snapshots from molecular dynamics trajectory (atomic coordinates, parameters and technical details allowing DL_POLY simulation of these systems).

Research results based upon these data are published at http://doi.org/10.1080/07391102.2017.1313780

Funding

Computer simulation of metal-amyloid interaction and its role in plaque formation

Engineering and Physical Sciences Research Council

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History

Specialist software required to view data files

DommiMOE for .par files DL_POLY and/or VMD for trajectory input/output Molecular viewer (Molden, Mercury, Avogadro etc) for coordinates

Data-collection start date

2017-01-01

Data-collection end date

2017-03-31

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    School of Chemistry

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    Keywords

    Amyloid fibrilsScience and Engineering using HPCComputational chemistryAmyloids

    Licence

    CC BY 4.0

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