Table 6.

Individual component contribution in binding free energy calculations for native PLpro and its ligand-bound complexes.

System	Van der Waals energy (kcal/mol)	Electrostatic energy (kcal/mol)	Polar solvation energy (kcal/mol)	SASA energy (kcal/mol)	Binding free energy (kcal/mol)
PLpro-ZINC000000596945	-44.70 ± 3.39	-9.86 ± 4.59	17.34 ± 3.52	-4.00 ± 0.21	-41.23 ± 3.70
PLpro-ZINC000064033452	-39.25 ± 2.93	-5.78 ± 2.54	24.07 ± 3.43	-4.13 ± 0.27	-25.10 ± 2.65
Plpro-VIR251	-17.38 ± 2.48	-22.68 ± 6.01	35.11 ± 7.70	-2.17 ± 0.26	-7.13 ± 5.69