Table 4.

MM/PBSA terms calculated for binding energies.

	ΔEelec (kcal/mol)	ΔEvdW (kcal/mol)	ΔGpolar (kcal/mol)	ΔGsa (kcal/mol)	ΔGbinding (kcal/mol)
Trajectory 1	−50.61	−51.05	70.81	−5.52	−36.37
Trajectory 2	−50.61	−51.05	70.81	−5.52	−36.37