Table II.

Calculated and experimentally observed catalytic efficiency for wild-type (WT) and mutant HIV-1 protease.

	PDLD/S-LRA/βa
	$\Delta G_{elec}^{{\epsilon }_p=4}$	$\Delta G_{nonelec}^{{\epsilon }_p=4}$	$\Delta G_{bind}^{calc,{\epsilon }_p=4}$ (default; β = 0.25)	$\Delta G_{bind}^{calc,{\epsilon }_p=4}$ (fitted d; β = 0.26)	(kcat/KM)calca (X 10−3)	(kcat/KM)expa, b (X 10−3)
WT	−5.97	−28.33	−13.05	−13.34	21.35	29.9
V82F	−5.93	−29.06	−13.20	−13.49	27.51	35.4
V82A	−5.37	−31.27	−13.19	−13.50	28.20	34.2
I84V	−5.41	−27.78	−12.36	−12.63	6.50	7.6

^aAll binding free energies are in kcal/mol. The catalytic efficiencies, k_cat/K_M, are in M⁻¹ s⁻¹.

^bThe experimental catalytic efficiencies, k_cat/K_M, are taken from Ref⁵¹.