Table 2.

Free energy$\left({\Delta }_r{G}^{LRA}\right)$ and midpoint potential of FAD in Cry1At w.r.t. normal hydrogen electrode $\left(E^{o^{\prime }}(\text{NHE})\right)$ . Protein, the rest of FAD, ATP, counterions, and only water molecules within 10 Å from the protein (R = 10 Å) were included in QM/NP-BioEFP and QM/BioEFP calculations, reflecting the magnitudes of electrostatic and polarization contributions w.r.t. to the gas-phase value${\Delta }_r{G}^{\text{LRA}}\text{and}{E}^{{°}^{\prime }}(\text{NHE})$ values are given in eV and V, respectively

	gas-phase	QM/NP-BioEFP	QM/BioEFP	experiment
${\Delta }_r{G}^{\text{LRA}}$	2.00 ±0.01	2.99 ±0.07	4.39 ±0.06	-
$E^{{°}^{\prime }}(\text{NHE})$	−2.32 ±0.01	−1.32 ±0.07	0.07 ±0.06	−0.15 ±0.0240