Table 3.

MM/GBSA energy components. Different energy components from the MM/GBSA analysis of the binding of the peptides displaying the canonical Gln at P1 position to SARS-CoV-2 M^pro are given in kcal/mol.

Peptide	MM/GBSA Term	Ligand Energy	Ligand SEM	Receptor Energy	Receptor SEM	Total Energy	Total SEM
GAEIQDGRFN	ΔHGBSA	-25.0	1.3	-39.8	0.6	-64.8	1.9
	ΔGnonpolar	-6.80	0.12	-4.83	0.04	-11.63	0.16
	ΔGpolar	38.2	4.3	21.4	1.2	59.7	5.5
	ΔEel	-11.7	4.7	-11.7	1.4	-23.4	6.1
	ΔEVdW	-44.7	0.9	-44.7	0.3	-89.4	1.1
GETEQKRIRK	ΔHGBSA	-23.3	1.3	-51.8	0.6	-75.1	1.9
	ΔGnonpolar	-7.36	0.12	-5.20	0.03	-12.57	0.15
	ΔGpolar	160.8	5.4	130.2	1.4	290.9	6.8
	ΔEel	-129.1	5.6	-129.1	1.7	-258.2	7.3
	ΔEVdW	-47.6	0.9	-47.6	0.3	-95.3	1.2
KRSKQEDDQE	ΔHGBSA	-22.5	1.7	-50.8	0.8	-73.4	2.5
	ΔGnonpolar	-7.29	0.11	-5.25	0.02	-12.55	0.13
	ΔGpolar	61.0	6.3	30.7	3.5	91.7	9.9
	ΔEel	-26.6	7.1	-26.6	4.2	-53.2	11.2
	ΔEVdW	-49.6	1.1	-49.6	0.3	-99.3	1.5
QLNSQLFVGG	ΔHGBSA	-35.4	1.4	-43.0	0.5	-78.4	2.0
	ΔGnonpolar	-7.16	0.13	-4.95	0.03	-12.12	0.16
	ΔGpolar	90.2	2.5	80.5	1.3	170.7	3.8
	ΔEel	-70.2	3.0	-70.2	1.6	-140.3	4.6
	ΔEVdW	-48.4	1.0	-48.4	0.3	-96.7	1.4
SSPSQSGDTQ	ΔHGBSA	-19.1	1.4	-37.0	0.6	-56.1	2.0
	ΔGnonpolar	-6.05	0.13	-3.99	0.03	-10.03	0.16
	ΔGpolar	53.1	3.0	33.3	1.3	86.4	4.3
	ΔEel	-29.3	3.5	-29.3	1.6	-58.6	5.1
	ΔEVdW	-36.9	1.1	-36.9	0.4	-73.8	1.5
SSSVQIDPPL	ΔHGBSA	-26.2	1.2	-36.5	0.4	-62.7	1.6
	ΔGnonpolar	-6.28	0.10	-4.51	0.02	-10.79	0.12
	ΔGpolar	44.9	2.7	32.7	1.1	77.6	3.8
	ΔEel	-21.7	3.1	-21.7	1.2	-43.4	4.3
	ΔEVdW	-43.0	0.9	-43.0	0.4	-86.1	1.2