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Free energy profiles for the acylation and deacylation stages of BChE-catalyzed hydrolysis of ATCh. The relative free energies were determined by the QM/MM-FE calculations at the MP2/6-31+G*:AMBER level, excluding the zero-point and thermal corrections for the QM system. Values in the parenthesis are relative free energies including the zero-point and thermal corrections for the QM subsystem.
