TABLE 4.

Binding free energies (kcal/mol) calculated by the LIE method

	DmADH		DlADH
Ionization scenario	PYR	TFE	PYR	TFE
A: *	−12.09	−9.0	−8.52	−8.85
B: Ser-OH/Tyr-O−/Lys-NH2*	−8.06	−7.99	−7.02	−8.39
C: *	−6.78	−7.79	−6.47	−7.58
C: †	−7.03‡/−6.50§	−7.99‡/−8.35§	−7.85‡/−7.89§	−8.40‡/−7.60§

^*Energy after MD of the monomer (subunit A).

^†energy after MD of the dimer.

^‡subunit A.

^§subunit B.