Table 6.

Breakdown of the energy contributions to the estimated free energy of binding

SARS-CoV-2 proteins		ΔGbind	ΔGCoulomb	ΔGsolv	ΔGvdW	ΔG ligand efficiency
6M3M	1st 100 ns	− 1.02E + 00	− 13.8654	1.42E + 01	− 3.82971	− 1.02E + 00
	2nd 100 ns	− 1.02E + 00	− 13.8654	1.42E + 01	− 3.82971	− 1.02E + 00
	3rd 100 ns	− 1.02E + 00	− 13.8654	1.42E + 01	− 3.82971	− 1.02E + 00
6LZG	1st 100 ns	− 3.49961	− 35.9813	3.947943	− 6.14524	− 1.64535
	2nd 100 ns	− 3.49961	− 35.9813	3.947943	− 6.14524	− 1.64535
	3rd 100 ns	− 3.49961	− 35.9813	3.947943	− 6.14524	− 1.64535
6LU7	1st 100 ns	− 2.61E − 01	− 58.3800594	4.88E + 00	1.877747	− 2.61E − 01
	2nd 100 ns	− 2.61E − 01	− 58.3800594	4.88E + 00	1.877747	− 2.61E − 01
	3rd 100 ns	− 2.61E − 01	− 58.3800594	4.88E + 00	1.877747	− 2.61E − 01