Enzymes offer a sustainable solution for recycling polyethylene terephthalate (PET) waste, however, their efficiency remains limited for large-scale applications. Here, the authors use QM/MM MD simulations to reveal the depolymerization mechanism of a cutinase variant, uncovering dynamic internal electric fields that stabilize transition states and lower the energy barrier, offering a strategy to engineer high-performance PET hydrolases.
- Mingna Zheng
- Jinfeng Chen
- Yanwei Li