Redox potential in flavin FAD + e - → FAD - Calculating accurate redox potentials in enzymes with a combined QM/MM free energy perturbation approach –

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Redox potential in flavin FAD + e - → FAD - Calculating accurate redox potentials in enzymes with a combined QM/MM free energy perturbation approach – J. Theor. Comp. Chem.

B3LYP/631 + G(d,p) SCC-DFTB (semi-empirical DFT) AM kcal/mol = eV kcal/mol = eV kcal/mol = eV

*** use eq. coord. of neutral state for charged state energy calculation (not optimize) Energy calculation using GAMESS optimizeSTO-3N31-6*** Oxidized (FAD) Hartree Hartree Reduced (FAD - ) Hartree Not yet ( ??) Hartree ΔE (eV)-1.31eV(?) (1.63 eV?) (ΔE eV) 1.36 eV (31.2 kcal/mol) Rms (Å)0.0453

-|V 0 | = -45 kcal/mol, λ 0 =1/2kq 0 2 =45kcal/mol (-37.6?) ( 6.4?) ∂G/∂λ (kcal/mol) Ref. GAMESS (N31-6) λ=0 ~ |V 0 |+ λ 0 λ=0.5 ~ (?) (not yet) -|V 0 | λ=1 ~ -90 -|V 0 |- λ 0