Title: Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides
Citation
Mutter ST, Platts JA (2017). Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides. Cardiff University. https://doi.org/10.17035/d.2017.0033336918
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2017.0033336918 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Coverage start date: 01/01/2017
Coverage end date: 31/03/2017
Data format: .par .xyz
Software Required: DommiMOE for .par files
DL_POLY and/or VMD for trajectory input/output
Molecular viewer (Molden, Mercury, Avogadro etc) for coordinates
Estimated total storage size of dataset: Less than 1 gigabyte
Number of Files In Dataset: 25
DOI : 10.17035/d.2017.0033336918
DOI URL: http://doi.org/10.17035/d.2017.0033336918
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
Description
Related Projects
- Computer simulation of metal-amyloid interaction and its role in plaque formation (01/02/2016 - 28/02/2019)
