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QM/MM and MD result files for the MfR2e system

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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 Högbom

QM/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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History

Publisher

Stockholm University

Contact email

hogbom@dbb.su.se

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