TABLE 2.

The calculated binding free energies (kcal/mol) by MM-GBSA/PBSA methods.

Contribution	COM-RMP (kcal/mol)	COM-RDV (kcal/mol)	COM-RTP (kcal/mol)
∆E int	0	0	0
∆E vdW	−41.83	−52.43	−39.11
∆E ele	−102.55	−21.05	−110.57
∆E GB	132.65	53.80	127.86
∆E surf	−4.86	−5.88	−5.44
∆G gas	−144.39	−73.48	−149.68
∆G solv GB	127.78	47.92	122.26
∆G GB	−16.61	−25.55	−27.26
∆G solv PB	121.71	25.85	123.31
∆E PB	124.73	53.83	127.40
∆E n-polar	−3.01	−4.18	−4.08
∆G PB	−22.67	−23.83	−26.36