Table 3.

The binding free energy (ΔG_bind) terms of the ligand-allosteric sites complexes were calculated (mean ± standard deviation; kcal/mol).

Complex	Time (ns)	ΔEvdw	ΔEelect	ΔEsolv	ΔEsasa	ΔGbind
BZG2-A1	1–200	− 30.6 ± 1.39	− 1.37 ± 0.59	6.81 ± 0.76	− 3.80 ± 0.13	− 28.9 ± 1.97
BZG2-A2	1–200	− 32.7 ± 2.74	− 3.04 ± 1.04	6.43 ± 0.89	− 3.92 ± 0.26	− 33.2 ± 2.91
BZG2-A3	1–200	− 33.7 ± 2.48	− 3.50 ± 0.56	7.11 ± 0.74	− 3.88 ± 0.19	− 34.0 ± 2.47

ΔEvdW = Van der Waals, ΔEelect = electrostatic, ΔEsolv = solvation, ΔEsasa = solvent accessible surface area.