Table 1. Binding free energies and individual energy term between PTP1B and substrate calculated with MM-PBSA (Unit: kcal/mol).

Component	WT	D181A	D181E
ΔEelea	−321.3	−384.8	−321.6
ΔEvdwb	−25.7	−24.3	−25.6
ΔGpolc	290.5	348.9	287.9
ΔGnonpold	−3.6	−3.7	−3.7
−TΔS	21.4	22.0	21.5
ΔGbinde	−38.7	−41.9	−41.5

^aElectrostatic interaction energies between PTP1B and substrate.

^bvan der Waals interaction energies between PTP1B and substrate.

^cPolar contributions to the solvation free energy.

^dNonpolar contributions to the solvation free energy.

^eΔG_bind = ΔE_ele + ΔE_vdw + ΔG_pol + ΔG_nonpol − TΔS.