Table 5. Total binding free energy (kcal mol⁻¹) and its components in the 2PG:PGAM1 complex for the wild type and Y26-phospho systems.

System	ΔEele	ΔEvdw	ΔGGB	ΔGSASA	ΔGMM/BGSAa	−TΔS	ΔGbindb
wt	−241.54±51.55	−3.34±3.95	210.04±45.69	−3.37±0.14	−38.21±9.76	18.33±6.11	−19.88±11.51
Y26	−202.55±28.12	−3.00±4.06	156.75.46±25.36	−3.54±0.087	−52.35±9.20	16.89±5.83	−35.46±10.89

^a ΔG_MM/PBSA = ΔE_ele + ΔE_vdw + ΔG_GB + ΔG_SASA.

^b ΔG_TOT = ΔG_MM/GBSA − TΔS.