Dynamic shift of internal electric field accelerates enzymatic polyethylene terephthalate depolymerization.

ABSTRACT: Enzymatic recycling of polyethylene terephthalate (PET) has been recognized as an eco-friendly option for addressing the global plastic waste problem. Fully deciphering the catalytic mechanism is vital for designing high-performance enzymes. Here, we performed quantum mechanics/molecular mechanics molecular dynamics simulations to systematically explore the depolymerization mechanism of PET by the hydrolase LCC^ICCG. We demonstrate that both PET chain binding and product release require free energy barriers, whereas the rate-determining step corresponds to a catalytic process with a free energy barrier of 20.4 kcal·mol^-1. We also observe that the enzyme internal electric field varies dynamically throughout the catalytic process. Oriented external electric field analysi

SUBMITTER: Zheng M 

PROVIDER: S-EPMC12905295 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature