QM/MM and MD result files for the MfR2e system
Version 2 2023-09-19, 14:09
Version 1 2023-08-28, 07:50
journal contribution
posted on 2023-09-19, 14:09 authored by Hugo Lebrette, Katarina Roos, Ville KailaVille Kaila, Martin HögbomMartin HögbomQM/MM and MD result files for the MfR2e system.
Data from molecular dynamics simulations of the dimeric MfR2 protein embedded in a water box. The data includes snapshot from three independent simulations to probe the conformational dynamics of the DOPA-Y126. Each trajectory has been re-centered on the protein.
Funding
Knut and Alice Wallenberg Foundation 2019.0436
Geometric and electronic architecture of protein-coordinated radical and high-valent metal cofactors
Swedish Research Council
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