Table 5.

Binding free energy contributions of the protonated and deprotonated G2 complexes to the ATM and PMF binding free estimates.

	TEMOA-G2/ATM	TEMOA-G2/PMF	TEETOA-G2/ATM	TEETOA-G2/PMF
$\Delta G_b^{°}(\text{HA})$ a	−13.10 ± 0.83	−12.57 ± 0.81	−7.95 ± 0.28	−9.42 ± 1.77
P0(HA)	4.66 × 10−3	4.66 × 10−3	4.66 × 10−3	4.66 × 10−3
$P_0(HA)e^{-\beta \Delta G_b^{°}(HA)}$	1.65 × 107	6.77 × 107	2.92 × 103	3.42 × 104
$\Delta G_b^{°}\left({\text{A}}^{-}\right)$ a	−6.02 ± 0.28	−3.25 ± 0.38	−1.57 ± 0.36	−0.86 ± 2.86
P0(A−)	0.995	0.995	0.995	0.995
$P_0\left(A^{-}\right)e^{-\beta \Delta G_b^{°}\left(A^{-}\right)}$	2.43 × 104	232	13.6	4.22
$\Delta G_b^{°}$ a	−9.90 ± 0.83	−9.37 ± 0.81	−4.76 ± 0.28	−6.22 ± 1.8

^aIn kcal/mol.