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Parameterization of the Fe2+ MBS in Mtb PZase. (A) The Fe2+ coordination environment in the Mtb PZase crystal structure. (B) The optimised geometry of the MBS subset according to the B3LYP/6-31G level of theory, and (C) the energy potential for the geometry as visualised in gview. (D) Bond distances of Fe2+ coordinating residues during a 200 ns MD simulation.
