TABLE 2.

Binding energy of HER2-targeted inhibitor afatinib and pyrotinib for Gly776 deletion-insertion variants.

Binding energy (kcal/mol)	G776delinsVC		G776delinsLC		G776delinsVV
	Pyrotinib	Afatinib	Pyrotinib	Afatinib	Pyrotinib	Afatinib
ΔE ele	−24.64	−25.17	−38.73	−17.78	−24.93	−17.77
ΔE vdW	−69.40	−57.09	−74.42	−50.74	−71.03	−56.70
ΔG bind (MM/PBSA)	−55.23	−48.50	−43.22	−42.63	−55.82	−44.88
ΔG bind (MM/GBSA)	−55.94	−50.06	−59.31	−44.00	−57.83	−46.70