QM/MM and MD result files for the MfR2e system
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.
Knut and Alice Wallenberg Foundation 2019.0436
Geometric and electronic architecture of protein-coordinated radical and high-valent metal cofactors
Swedish Research CouncilFind out more...