Table 5.

Binding-free energies and each contributing energy term (±standard deviation; SD) for the investigated ligand-M^pro systems.

Energy terms (kJ/mol ± SD)	N3		SAP5		SAP8
	10–20 ns	30–60 ns	10–40 ns	45–100 ns	10–20 ns	30–40 ns	50–60 ns	70–100 ns
ΔEVan der Waal	−223.49 ± 16.13	−191.55 ± 25.47	−191.92 ± 38.46	−126.29 ± 16.69	−131.91 ± 17.06	−82.94 ± 24.22	−69.16 ± 12.22	−79.99 ± 30.70
ΔEElectrostatic	−53.69 ± 16.88	−40.34 ± 14.23	−111.20 ± 27.54	−44.23 ± 28.72	−88.82 ± 26.48	−9.01 ± 15.22	−22.97 ± 17.83	−18.17 ± 23.08
ΔESolvation; Polar	210.79 ± 25.22	205.22 ± 17.19	251.23 ± 44.24	143.33 ± 34.22	234.53 ± 50.14	217.95 ± 52.00	239.46 ± 56.74	233.36 ± 47.37
ΔESolvation; SASA	−25.31 ± 2.11	−23.10 ± 2.59	−20.25 ± 4.26	−16.91 ± 2.04	−20.15 ± 2.11	−11.37 ± 3.62	−11.54 ± 2.11	−10.51 ± 4.16
ΔEBinding	−91.70 ± 19.98	−49.77 ± 31.82	−72.14 ± 38.78	−44.10 ± 61.80	−6.35 ± 46.55	114.64 ± 63.03	135.79 ± 49.15	124.69 ± 73.97