Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

Article

Abstract: Polyethylene terephthalate (PET) has been widely used to make disposable bottles, among others, lead

Palabras claves:

biodegradation, biorecycling, density functional theory, plastic accumulation, QM/MM, umbrella sampling

Autores:

Carola Jerves, Fernandes P.A., Neves R.P.P., Ramos M.J., Saulo L. Silva

Fuentes:

scopus