Table 3.

Thermodynamic Binding Free Energy Profiles for the Spike RBD towards hACE2 before and after ligands binding at Exopeptidase site of hACE-2.

Energy Components (kcal/mol)
Complex	Δ EvdW	ΔEelec	ΔGgas	ΔGsolv	ΔGbind
Spike RBD
hACE-2	−97.115 ± 7.209	−633.804 ± 32.284	−730.920 ± 33.671	666.063 ± 30.008	−64.856 ± 10.190
hACE-2 (AMB)	−99.732 ± 5.779	−601.075 ± 57.201	−700.808 ± 57.174	641.877 ± 54.576	−56.931 ± 7.897
hACE-2 (BHH)	−95.045 ± 5.660	−609.859 ± 50.001	−704.905 ± 50.868	658.550 ± 47.230	−46.354 ± 8.191