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

Dyfyniad
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

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017

Dyddiad dechrau creu'r data: 01.01.2017

Dyddiad gorffen creu'r data: 31.03.2017

Fformat y data: .par .xyz

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

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai nag 1 gigabeit

Nifer y ffeiliau yn y set ddata: 25

DOI : 10.17035/d.2017.0033336918

DOI URL: http://doi.org/10.17035/d.2017.0033336918

Disgrifiad

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