QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate.

ABSTRACT: The environmental problems derived from the generalized plastic consumption and disposal could find a friendly solution in enzymatic biodegradation. Recently, two hydrolases from Ideonella sakaiensis 201-F6 and the metagenome-derived leaf-branch compost cutinase (LCC), more specially the improved ICCG variant, have revealed degradation activity toward poly ethylene terephthalate (PET). In the present study, the reaction mechanism of this polymer breakage is studied at an atomic level by multiscale QM/MM molecular dynamics simulations, using semiempirical and DFT Hamiltonians to describe the QM region. The obtained free energy surfaces confirmed a characteristic four-step path for both systems, with activation energies in agreement with the experimental observations. Structural analy

SUBMITTER: Boneta S 

PROVIDER: S-EPMC8576761 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature