For decades, there has been debate regarding on the origin of catalytic power of enzymes. In this work, we use the approach of computational chemistry to study the enzyme Catechol O-methyltransferase (COMT) and reveal that two current views on the catalytic mechanism of enzymes, the rate promoting vibrations and the electric field may both be viewed as part of the chemical step catalyzed by COMT. However, we show that the rate promoting vibrations causes the electrostatic effect. This work provides insight into the catalytic mechanism of COMT and resolves a long standing controversy regarding this enzyme's mechanism.
- Electric Field Preorganization
- QM/MM Simulation
- Rate Promoting Vibrations
- Transition Path Sampling
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