Table 3.

Binding free energy and standard deviations in the single system simulations and triple system simulations under PPC force file.

	1C5T				1O2J
	Single		Triple		Single		Triple
	MEAN	STD	MEAN	STD	MEAN	STD	MEAN	STD
ΔEele	−32.05	8.55	79.59	8.89	−27.24	7.99	−58.16	8.04
ΔEvdw	−21.00	3.27	−43.66	4.15	−28.32	2.86	−16.21	3.68
ΔEint	0.00	0.00	−13.28	9.69	0.00	0.00	−19.55	5.35
ΔGsol	15.18	6.72	−42.09	4.31	15.76	7.03	25.25	6.05
−TΔS	17.28	2.68	21.58	6.03	20.73	4.69	22.17	4.30
ΔGblind	−20.59		2.14		−19.07		−46.50
$\mathrm{\Delta }{G}_{\exp }^{⁎}$	−5.6				−7.8

The Nmode method is used to compute the entropy contribution. All values are in kcal/mol.