Table 2.

Change of the binding free energy ($\mathrm{\Delta }\mathrm{\Delta }G$) of inhibitors upon mutation

Inhibitor	Mutation	$\mathrm{\Delta }\mathrm{\Delta }G$	$R{F}_R^{\mathit{exp}}$	$R{F}_R^{\mathit{calc}}$
APV	M46I	$-0.35\pm 0.4$	3.14–7.33a	13.13${}_{0.3}^{77.54}$
IDV	M46I	$-0.34\pm 0.72$	3.67–7.33	12.69${}_{0.27}^{75.84}$
APV	I50L	$-0.64\pm 0.41$	0.29–1a	0.74${}_{0.03}^{3.87}$
IDV	I50L	$-0.87\pm 0.51$	0.08–0.5	0.62${}_{0.03}^{3.17}$
APV	I84V	$2.06\pm 0.47$	2.56–4.67a	33.75${}_{1.25}^{169.66}$
IDV	I84V	$1.13\pm 0.57$	1.4–2.13	7.23${}_{0.11}^{42.3}$
LPV	I84V	$1.25\pm 0.39$	3.88–4.81	6.09${}_{0.17}^{33.62}$
SQV	I84V	$0.56\pm 0.41$	2.08–2.85	1.33${}_{0.05}^{6.73}$
APV	N88S	$-0.97\pm 0.7$	0.1a	0.3${}_{0.001}^{2.14}$
IDV	N88S	$1.41\pm 0.95$	2.27	41.12${}_{0.11}^{281.92}$

All values in kcal/mol, and ± shows bootstrap error estimate. $R{F}_R^{\mathit{exp}}$ indicates value ranges calculated using $R{F}_R=R{F}_{\mathit{mutant}}/R{F}_{\mathit{wildtype}}$ from previously reported experimental RF measurements, where "^a" stands for measurements for FPV, the prodrug of APV. $R{F}_R^{\mathit{calc}}$ indicates average calculated $R{F}_R$ value from the distribution described in Eq. 4 with subscript and superscript corresponding to lower and upper bound of 95% credible interval, respectively