. 2021 Apr 15;25(3):1963–1977. doi: 10.1007/s11030-021-10211-9

Table 2.

Average statistics of MM-PBSA calculation

MMPBSA
Protein–ligand complexes	ΔE_MM (kJ mol^–1)		ΔG_Sol (kJ mol^–1)		ΔG_Bind (kJ mol^–1)
Protein–ligand complexes	ΔE_VdW (kJ mol^–1)	ΔE_Elec (kJ mol^–1)	ΔG_PB (kJ mol^–1)	ΔG_SASA (kJ mol^–1)	ΔG_Bind (kJ mol^–1)
N3–SARS-CoV-2 Mpro	− 361.67 ± 33.14	− 50.54 ± 21.37	158.36 ± 26.85	− 29.11 ± 1.95	− 282.96 ± 32.97
ECG–SARS-CoV-2 Mpro	− 275.01 ± 18.68	− 76.97 ± 29.45	179.86 ± 30.32	− 20.28 ± 1.11	− 192.40 ± 27.10

ΔE_VdW Van der Waals contribution from MM, ΔE_Elec electrostatic energy as calculated by the MM force field, ΔG_Sol solvation free energy comprising ΔG_PB, the polar (ΔG_polar) and non-polar (ΔG_non-polar) solvation free energy contribution calculated by PB equation, ΔG_SASA the energy contribution from solvent-accessible surface area (SASA), ΔG_Bind binding free energy