Table 2.

Free-energy values and simulation times for each stage of the rigorous absolute binding free energy calculation [32]. ${}^{†}$ Stage 9 is computed analytically and requires no simulation.

Stage	System	Free-Energy	Free Energy	Sim. Time
		Term	(kcal/mol)	(ns)
1	protein–ligand	$\Delta G_{\mathrm{conform}}$	$-6.79\pm 0.08$	200
2	protein–ligand	$\Delta G_{\Theta }$	$-0.46\pm 0.05$	200
3	protein–ligand	$\Delta G_{\Phi }$	$-0.48\pm 0.08$	170
4	protein–ligand	$\Delta G_{\Psi }$	$-0.37\pm 0.05$	160
5	protein–ligand	$\Delta G_{\theta }$	$-0.20\pm 0.07$	120
6	protein–ligand	$\Delta G_{\varphi }$	$-0.10\pm 0.01$	100
7	protein–ligand	$-k_{\mathrm{B}}Tln\left(S^{*}{I}^{*}{C}^{°}\right)$	$-8.46\pm 0.33$	1190
8	ligand only	$\Delta G_{\mathrm{conform}}^{\mathrm{unbound}}$	$+7.49\pm 0.09$	240
9	ligand only	$\Delta G_{\Theta \Phi \Psi }^{\mathrm{unbound}}$	$+6.80\pm 0.00$	0 ${}^{†}$
total	–	$\Delta G^{°}$	$-2.46\pm 0.48$	2380