Table 2.

Free energy values of individual terms for the double decoupling scheme calculations of TI-dock

Guest	$\mathrm{\Delta }{G}_{\text{rest}-\text{on}}^C$	$\mathrm{\Delta }{G}_{\text{rest}-\text{off}}^C$	$\mathrm{\Delta }{G}_{\text{elec}}^C$		$\mathrm{\Delta }{G}_{\text{vdW}}^C$		$\mathrm{\Delta }{G}_{\text{elec}}^M$		$\mathrm{\Delta }{G}_{\text{vdW}}^M$		ΔGbind
			TI	BAR	TI	BAR	TI	BAR	TI	BAR	TI	BAR
G1	7.9 ± 0.4	−8.8	44.6 ± 0.5	44.7 ± 0.1	−13.1 ± 0.5	−11.9 ± 0.0	41.4 ± 0.1	42.4 ± 0.1	−18.4 ± 0.3	−17.2 ± 0.1	−7.6 ± 0.7	−6.6 ± 0.7
G2	7.9 ± 0.7	−8.4	76.2 ± 1.2	76.4 ± 0.3	−2.9 ± 0.3	−1.9 ± 0.3	71.4 ± 0.3	72.3 ± 0.0	−3.2 ± 0.2	−2.4 ± 0.0	−4.5 ± 1.3	−4.0 ± 0.9
G3	13.2 ± 1.2	−7.3	118.5 ± 1.8	120.9 ± 2.5	−5.1 ± 1.5	−2.7 ± 0.8	113.9 ± 0.2	115.6 ± 0.1	−4.2 ± 0.1	−3.1 ± 0.2	−9.6 ± 2.4	−11.7 ± 2.8
G4	10.0 ± 1.8	−8.9	65.9 ± 0.2	66.4 ± 0.1	−24.1 ± 0.9	−21.3 ± 0.1	65.0 ± 0.2	65.6 ± 0.0	−32.4 ± 0.1	−29.7 ± 0.1	−10.3 ± 1.0	−10.2 ± 1.4
G5	6.2 ± 0.1	−8.4	25.0 ± 0.2	25.3 ± 0.1	−42.2 ± 0.7	−36.5 ± 0.4	24.2 ± 0.1	24.9 ± 0.0	−46.1 ± 0.3	−43.1 ± 0.1	−2.4 ± 0.8	−4.8 ± 0.6
G6	7.5 ± 0.5	−8.7	9.2 ± 0.3	9.2 ± 0.1	−42.6 ± 1.0	−38.0 ± 0.2	8.7 ± 0.2	10.2 ± 0.1	−50.2 ± 0.2	−45.7 ± 0.1	−7.0 ± 1.1	−5.5 ± 0.7
G7	7.4 ± 0.3	−8.6	397.5 ± 0.8	396.0 ± 0.2	−39.3 ± 1.0	−34.9 ± 0.3	396.9 ± 0.9	392.9 ± 0.1	−46.9 ± 0.3	−39.1 ± 0.1	−7.0 ± 1.6	−6.0 ± 0.5
G8	12.4 ± 0.8	−7.7	19.2 ± 0.1	19.1 ± 0.1	−78.6 ± 0.6	−77.0 ± 0.4	19.6 ± 0.0	20.2 ± 0.0	−77.0 ± 0.6	−72.3 ± 0.2	−2.7 ± 0.9	1.1 ± 1.0
G9	8.3 ± 0.2	−8.5	−14.1 ± 0.2	−14.0 ± 0.0	−40.6 ± 0.9	−39.3 ± 3.5	−16.7 ± 0.1	−15.8 ± 0.0	−46.0 ± 0.1	−41.1 ± 0.1	−7.8 ± 0.9	−3.4 ± 3.6
G10	8.9 ± 0.2	−8.5	−7.1 ± 0.2	−7.3 ± 0.2	−41.3 ± 0.6	−39.5 ± 1.6	−11.0 ± 0.0	−10.4 ± 0.0	−43.7 ± 0.3	−39.4 ± 0.1	−6.8 ± 0.8	−3.4 ± 1.6