FIGURE 4.

(a) BioDC reproduces the trend in redox potential shifts across the mono‐ and diheme constructs in aqueous and membranous environments, and (b) delineates the contributions to the redox potential splitting in the dihemes in terms of environmental electrostatics and heme‐heme interactions. Hemes in site 1 and 2 of the diheme constructs are denoted by suffixes (e.g. 4D2_1 denotes 4D2 heme 1). Note that the relative redox potentials for the dihemes from experiment were assigned to heme site 1 and 2 based on the BioDC results. The purple diamonds and squares correspond to results obtained using atomic partial charges for the heme derived according to the Restrained Electro‐Static Potential (RESP) and Charge Method 5 (CM5) schemes, respectively.