Summary of MM/GBSA-based binding free energy contributions to the compound 47-HCV RdRp complex^a.

	Energy components (kcal mol−1)
	ΔEvdW	ΔEelec	ΔGgas	ΔGsolv	ΔGbind
HCV RdRp	−4537.81 ± 26.86	−35 742.39 ± 139.77	−4144.35 ± 146.43	−7040.47 ± 115.57	−11 184.82 ± 79.80
Compound 47	−7.30 ± 2.0	−9.39 ± 2.45	78.08 ± 6.48	−37.53 ± 1.20	40.55 ± 6.36
Complex	−47.77 ± 2.92	−160.62 ± 7.68	−129.92 ± 8.14	60.94 ± 5.92	−68.98 ± 4.55

^aΔE_elec: electrostatic, ΔE_vdW: van der Waals, ΔG_bind: calculated total free binding energy, ΔG_gas: gas phase interaction, and ΔG_solv: solvation free energy.