5. Binding Free Energy Components for Both the CHIKV nsP2 and DENV NS2B-NS3 Proteases Complexed with Tetraketone Derivatives, Computed from 500 Snapshots through MM-GBSA .

			energy components
protein (receptor)		tetraketone derivatives (ligand)	ΔE vdw	ΔE ele	ΔG pol	ΔG nonpol	ΔG Total
CHIKV nsP2 Pro	3c	AVG	–25.0056	–3.9768	10.2266	–2.6412	–21.3971
		SD	4.3016	4.8415	4.5578	0.4706	3.7083
	3f	AVG	–30.0431	–2.9538	11.705	–2.9296	–24.2215
		SD	3.4509	1.9362	2.1816	0.2957	2.9797
DENV NS2B-NS3 Pro	3c	AVG	–37.0733	–9.6038	22.0866	–4.1575	–28.748
		SD	2.9428	4.9863	5.3151	0.2583	2.6377
	3f	AVG	–36.0363	–1.781	12.6947	–4.2725	–29.3951
		SD	4.3016	4.8415	4.5578	0.4706	3.7083

^aAll energy component values are given in kcal/mol. Components: E _vdw, van der Waals energy; E _ele, electrostatic energy in the gas phase; Gnon-pol, nonpolar solvation energy; ΔGpol, polar solvation energy. $\mathrm{\Delta }{G}_{\mathrm{t}\mathrm{o}\mathrm{t}\mathrm{a}\mathrm{l}}=\mathrm{\Delta }{E}_{\mathrm{v}\mathrm{d}\mathrm{W}}+\mathrm{\Delta }{E}_{\mathrm{e}\mathrm{l}\mathrm{e}}+\mathrm{\Delta }{G}_{\mathrm{n}\mathrm{o}\mathrm{p}\mathrm{o}\mathrm{l}}+\mathrm{\Delta }{G}_{\mathrm{p}\mathrm{o}\mathrm{l}}$ .