Table 3.

Prime MM-GBSA energies (kcal/mol) for ligands binding at the Delta Spike RBD.

ligand	aΔGbind	bΔGCoulom	cΔGCovalent	dΔGHbondd	eΔGLipo	fΔGPacking	gΔGSolvGB	hΔGSolvSA	iΔGvdW
#2	− 56.4 ± 12.0	− 9.7	2.6	− 1.5	− 20.0	− 3.9	12.2	− 36.1	5.3
#4	− 50.8 ± 16.7	− 46.8	2.7	− 1.8	− 16.6	− 3.1	47.6	− 32.9	9.2
#15	− 46.9 ± 4.6	− 2.1	2.3	− 2.2	− 13.0	− 1.4	12.2	− 42.7	5.3
#17	− 74.8 ± 7.2	− 10.3	0.2	− 1.3	− 23.1	− 8.0	16.2	− 48.5	11.1

^aTotal free energy of binding, in kcal/mol as calculated by the MMGBSA method, averaged over the time of simulation.

^bElectrostatic Coulomb term of the binding energy.

^cCovalent term of the binding energy.

^dHydrogen bond contribution to the binding energy.

^eLipophilic contribution to the binding energy.

^fπ–π packing correction.

^gGeneralized Born term of the solvation energy.

^Hnon-polar contribution (SA, Surface Area) to the solvation energy.

ⁱvan der Waals term of the binding energy.