Computational Insights into the Hydroxylation Mechanism of Toluene Catalyzed by Non-Heme Diiron Toluene 4-Monooxygenase T4moH

Key Points

• This research aims to understand how toluene monooxygenases catalyze the hydroxylation of toluene using computational methods.
• Conducted computational analysis of four representative toluene monooxygenases.
• Assessed the enzymatic mechanisms through molecular simulations.
• Examined active site interactions and electron transfer processes.
• Identified key molecular interactions essential for the hydroxylation process.
• Revealed a detailed mechanistic pathway for catalysis by T4moH.
• Showed that diiron sites play a crucial role in enzyme efficiency.