TABLE 5.

Calculated binding energy (kcal/mol) of inhibitor binding to PGAM1.

Terms	PGAM1-Compound 23	PGAM1-Compound 49
ΔEele	−26.51 ± 7.59	−20.76 ± 6.23
ΔEvdw	−38.68 ± 2.92	−41.63 ± 3.31
ΔGgas	−65.19 ± 8.35	−62.39 ± 8.01
ΔGGB	41.62 ± 5.97	38.35 ± 5.21
ΔGGBSUR	−3.82 ± 0.16	−3.81 ± 0.15
ΔGsol	37.79 ± 5.91	34.55 ± 5.14
ΔGbind	−27.40 ± 4.21	−27.85 ± 3.68

ΔG_gas = ΔE_ele + ΔE_vdw.

ΔG_sol = ΔG_GB + ΔG_GBSUR.

ΔG_bind = ΔG_gas + ΔG_sol.