. Author manuscript; available in PMC: 2012 Apr 7.

Published in final edited form as: J Phys Chem B. 2011 Mar 16;115(13):3632–3641. doi: 10.1021/jp1107922

Table 1.

Various free energy components of the electron and proton transfer reactions of lumiflavin and NQO2-bound flavin (in parenthesis) in aqueous solution. The total reorganization energy was computed using eq. 7. All energies are given in kcal/mol. For λ_Born, the optical and static dielectric constants used were 5.5 and 75.0, respectively. The statistical error was found to be 0.2–0.3 kcal/mol.

Reactions	Process	λ^TI Free (enzyme)	λ _Born	$λ_{corr}^{TI}$ Free (NQO2)	Free energy of reaction ΔG°(aq)	Lowering of Reorganization Energy by Enzyme
F + e⁻ → F^·−	A	61.8(51.5)	0.9	62.7 (52.4)	−93^a (−90^a)	10.3
F^·− + e⁻ → F²⁻	B	62.2 (50.3)	2.8	65.0 (53.1)	−118^a (−87^a)	11.9
F^·− + H⁺ → FH^·	C	63.9 (52.3)	0.9	64.8 (53.1)	−8 (−3)	11.7
FH^· + e⁻ → FH⁻	D	61.1 (49.5)	0.9	62.0 (50.4)	−97^a (−101^a)	11.6
F + 2e⁻ → F²⁻	E	244.1 (187.2)	3.7	247.8 (190.9)	−214 (−178)	56.9
F²⁻ + H⁺ → FH⁻	F	77.9 (55.0)	2.8	80.7 (57.8)	17^a (−19)	22.9