Table 1:

Calculated free energy difference ΔG⁰ in kJ/mol for the proton transfer reaction in Eq. 1 in the apo state and in the presence of inhibitor N3 and for the tautomerization reaction of His41 in the apo state. The standard error for the computed values is ≈6 kJ/mol and is obtained using three subtrajectories for each MD simulation. Details on the ΔG⁰ can be found in the SI.

	ΔG0
(Cys145H + His41E ⇌ Cys145− + His41H+)apo	36
(Cys145H + His41D ⇌ Cys145− + His41H+)apo	31
(Cys145H + His41D ⇌ Cys145− + His41H+)N3	−2
(His41E ⇌ His41D)apo	5