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Em profiles obtained for oxidized MtrF using a TI approach based on MD simulations, in which the initial structures were obtained after equilibrating for 0 ns (black), 100 ns (pink), and 1 μs (orange). It should be noted that Breuer et al. (11) uniformly added the constant C = −1,567 mV to reproduce the Em range of −44 to −312 mV (5) reported for the hemes in MtrF. The corresponding constants were 453, 434, and 511 mV after equilibrating for 0 ns, 100 ns, and 1 μs, respectively.
