Table 3.

MMPB/GBSA binding free energy calculation of the three ligand–protein complexes. All values are in Kcal/mol.

Energy Parameter	BF-9+NS5B Complex	BF-12+NS5B Complex	BF-13+NS5B Complex
MM-GBSA
Van der Waals	−69.25	−70.06	−65.22
Electrostatic	−28.09	−29.10	−25.97
Delta Ggas	−97.34	−99.16	−91.19
Delta Gsolv	20.01	21.00	19.88
DeltaTotal	−77.33	−78.16	−71.31
MM-PBSA
Van der Waals	−69.25	−70.06	−65.22
Electrostatic	−28.09	−29.10	−25.97
Delta Ggas	−97.34	−99.16	−91.19
Delta Gsolv	22.00	23.77	20.11
DeltaTotal	−75.34	−75.39	−71.08