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. Author manuscript; available in PMC: 2010 Feb 1.
Published in final edited form as: Curr Opin Chem Biol. 2009 Mar 9;13(1):99–113. doi: 10.1016/j.cbpa.2009.02.011

Table 3.

Comparison of homolytic cleavage energetics of P450 and ABLM, and the energetics of direct H-atom abstraction by ABLM.

Reactant ΔE(gas) ΔE(solv)a −TΔSb ΔG(solv)
Homolysis: FeIII(P450)OOH⌉− +28 +25 −14 +11
Homolysis: FeIII(BLM)OOH⌉+ +29 +27 −14 +13
H-Atom Abstraction: FeIII(BLM)OOH⌉+ +13 +9 −16 −7

B3LYP/TZV; all values in kcal/mol;

a

solvent: protein, ε = 4.0;

b

includes zero-point correction energies.