Computational Investigation of the PazB-Catalyzed Cyclopropanation Reaction: Role of Active-Site Water in S<sub>N</sub>2 Mechanism
We investigated the mechanism of PazB, a PLP-dependent enzyme involved in the biosynthesis of the cyclopropyl group in Pazamine, using DFT calculations, classical MD, and QM(GFN2-xTB)/MM/MD simulations. We found that two active-site water molecules selectively stabilize the rate-determining S<sub...
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2025
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