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. Author manuscript; available in PMC: 2021 Apr 16.
Published in final edited form as: J Phys Chem B. 2020 Apr 6;124(15):3065–3073. doi: 10.1021/acs.jpcb.9b09414

FIGURE. 4:

FIGURE. 4:

A schematic view of the electron transfer step, for which we calculate the electronic coupling elements. An electron is transferred from the porphyrin ring of the heme to the tryptophan cation, Trp•+.