Table 5.

Global energy estimations and MM/GBSA profiling of binding interactions between potential EBV T-cell epitopes and HLA-A*02:01. Estimations of associable energy components are also shown.

Antigenic proteins	Peptide-MHC-1 complexes	pepATTRACT	MM/GBSA estimations
		Global energy (kcal/mol)	ΔEvdw (kcal/mol)	ΔEele (kcal/mol)	ΔEGB (kcal/mol)	ΔESA (kcal/mol)	ΔGbind (kcal/mol)
BMRF2	FMSPFFIFL161-169	−18.44	−11.24	−58.83	61.37	−7.44	−10.18
BDLF2	KVYTLIPAV246-254	−14.50	−10.22	−12.95	17.20	−6.41	−7.25
BORF1	YLNKITTVV199-207	−15.08	−10.42	−11.55	15.85	−6.51	−7.43
BcLF1	FLQEAFPAL1327-1335	−20.42	−10.87	−9.78	14.44	−7.4	−7.69
BDLF1	VMMTYLQSL266-274	−14.37	−8.4	−15.03	17.02	−5.9	−7.59
BFRF3	SQFCYEEYV53-61	−13.89	−11.99	−4.78	11.98	−7.97	−6.38
BXLF1	RTLAYLQFV548-556	−14.79	−16.69	−58.64	64.04	−10.85	−13.47
BGLF4	FLQFAAPKV336-344	−17.40	−10.61	−67.05	69.94	−6.89	−9.1
BMRF1	ALMPYMPPA144-152	−18.54	−10.36	−14.07	16.84	−6.6	−8.88

ΔE_ele: electrostatic energy; ΔE_vdW: van der Waals energy; ΔG_bind: total binding free energy; ΔE_GB: polar desolvation energy; ΔE_SA: non-polar solvation energy.