Enzymes catalyze complex reactions with high efficiency and selectivity, but resolving their atomistic mechanisms remains challenging due to limitations of conventional simulation approaches. Here, the authors develop a reactive ML/MM framework combined with enhanced sampling that enables the exploration of enzymatic reactions, reproduces key experimental observables, and provides insight into the roles of dynamics and electrostatics in determining selectivity.
- Xujian Wang
- Haocheng Tang
- Wan-Lu Li
