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Plots of ΔGobs with ΔGcalc. The calculated values are obtained from the MM-PBSA calculation on the wild-type and mutant complexes constructed from pose 1 (a) and pose 13 (b).The correlation equation (ΔGcalc = 0.0548 (ΔEcoul + ΔEvdW + ΔGpolar + ΔGnonpolar)− 0.899) was used for the calculation.
