Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations
Carola Jerves, Rui P. P. Neves, Saulo L. da Silva, Maria J. Ramos, Pedro Alexandrino Fernandes
Abstract
The PETase enzyme from the bacterium Ideonella sakaiensis can degrade polyethylene terephthalate (PET) back into its polymeric constituents at room temperature, making it an ecologically friendly tool for reducing PET pollution.
Topics & Concepts
ChemistryPolyethylene terephthalateMolecular dynamicsPolyethyleneEnzymeChemical engineeringEnvironmental chemistryComputational chemistryOrganic chemistryComposite materialEngineeringMaterials scienceMicroplastics and Plastic PollutionEffects and risks of endocrine disrupting chemicalsPer- and polyfluoroalkyl substances research