Table 3.

Shows the total binding free energy and related term of all the six complexes subjected to MMGBSA analysis. All the energies are given in kcal/mol/.

Complex name	MMGBSA
	ΔvdW	Δelec	Δps	ΔSASA	ΔG total
3CLpro-Saquinavir	−80.2350	0.0000	13.7916	−7.9627	−74.4061
3CLpro-5280805	−10.595	−26.061	54.8144	−3.6955	−29.486
3CLpro-5280445	−19.675	−22.019	33.119	−2.786	−16.342
3CLpro-5280343	−41.536	−11.714	25.747	−2.276	−17.184
3CLpro-5280863	−46.628	−1.1902	12.8929	−2.928	−10.315
3CLpro-5458190	−40.830	−8.972	22.1744	−1.508	−15.695

Elec= electrostatic energy;

Ps = polar solvation energy;

SASA = solvent‐accessible surface area energy;

vdW = van der Waals energy;

G Total = total binding free energy;

MMGBSA = molecular mechanics generalized Born solvent accessibility.