Table 2. The energy landscape profiles calculated by the umbrella sampling method in comparison with the experiments.^a .

Inhibitors	Umbrella sampling					Experiment values
	(kcal/mol)	(s−1)	(Å)	(kcal/mol)	(Å)	(kcal/mol)	(s−1)	(nM)	d (kcal/mol)	Refs.
AHA001	15.08	54.44	11.9	2.54	2.88	14.79	∼88.3b	12.2	−10.79	[3], [63]
						15.21	∼43.8c
XK263	15.94	12.75	12.8	4.85	2.97	14.79	∼88.3b	0.31	−12.97	[3], [64]
						15.21	∼43.8c
ABT538	20.20	9.59×10−3	12.6	12.12	6.23	21.08	2.16×10−3	0.59	−12.59	[3]

^aAs there is no experimental results for XK263 and AHA001 were determined, the kinetic behaviors of XK263 and AHA001 were represented by the data of their analog like inhibitors DMP323 and AHA008 (see Figure S4).

^bData from DMP323, K_i = 0.27 nM.

^cData from AHA008, K_i = 0.23 nM.

^dThe free energy is obtained by .