Computational Insights into the Catalytic Mechanism of Is‐PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate

Is‐PETase has become an enzyme of significant interest due to its ability to catalyse the degradation of polyethylene terephthalate (PET) at mesophilic temperatures. We performed hybrid quantum mechanics and molecular mechanics (QM/MM) at the DSD‐PBEP86‐D3/ma‐def2‐TZVP/CHARMM27//rev‐PBE‐D3/dev2‐SVP/...

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Detalles Bibliográficos
Autores principales: Shrimpton‐Phoenix, Eugene, Mitchell, John B. O., Bühl, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10091965/
https://www.ncbi.nlm.nih.gov/pubmed/36112344
http://dx.doi.org/10.1002/chem.202201728

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10091965/
https://www.ncbi.nlm.nih.gov/pubmed/36112344
http://dx.doi.org/10.1002/chem.202201728

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