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. Author manuscript; available in PMC: 2009 Aug 14.
Published in final edited form as: Biochemistry. 2006 Jul 4;45(26):7949–7958. doi: 10.1021/bi052182l

Figure 2.

Figure 2

Comparison of interactions with a positive charge (blue ●) near the heme face, (red ■) in the plane of the heme and near the heme edge, and (brown ▲) within 4 Å of the heme plane as shown in Figure 1 calculated with DFT or CE Coulomb’s law with 3ε = 1. (A) Neutral, ferric (hydroxyl–heme). The ideal straight line through the origin with a slope of 1 is shown. (B) Cationic, ferric water–heme. The line through the points, y = 0.95x− (3.2 × 10−3)x2, is the best fit to a binomial function for the points near the heme face (blue). (C) (Hydroxyl–heme) – (water–heme). The line through the points is y = 0.89x + (1.1 × 10−3)x2.