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Free energy profile determined by the QM/MM-FE calculations for the acylation (A) and deacylation (B) stages of the reaction pathway. Given in the parentheses are the relative free energies with the zero-point and thermal corrections for the QM subsystem. The QM/MM-FE calculations on for all QM/MM optimized geometries along the reaction path were performed at the B3LYP/6–31++G**:AMBER level.
