Redox potentials in the decaheme cytochrome MtrF: Poisson–Boltzmann vs. molecular dynamics simulations

We previously computed the redox potentials for the 10 hemes in the decaheme cytochrome MtrF using thermodynamic integration (TI) in combination with all-atom, explicit solvent molecular dynamics (MD) simulation (1). In a recent study, Watanabe et al. (2) recomputed these potentials using a Poisson–Boltzmann (PB) continuum approach. The potentials obtained from MD for the all-oxidized protein gave a nearly symmetrical free energy profile along the octaheme chain with a small overall driving force of −48 ± 66 meV from heme 10 to heme 5 and two symmetrical free energy maxima of ∼200 meV at heme 9 (domain IV) and heme 4 (domain II). The … [↵][1]1To whom correspondence should be addressed. Email: j.blumberger{at}ucl.ac.uk. [1]: #xref-corresp-1-1