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Article

Structure and Energetics of PET-Hydrolyzing Enzyme Complexes: A Systematic Comparison from Molecular Dynamics Simulations.

Journal of chemical information and modeling - 11 Nov 2024

Berselli Alessandro, Menziani Maria Cristina, Muniz-Miranda Francesco

Abstract excerpt

Discovered in 2016, the enzyme PETase, secreted by bacterial Ideonella Sakaiensis 201-F6, has an excellent hydrolytic activity toward poly(ethylene terephthalate) (PET) at room temperature, while it decreases at higher temperatures due to the low thermostability. Many variants have been engineered to overcome this limitation, which hinders industrial application. In this work, we systematically compare PETase...

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PMID: 39432831
DOI: 10.1021/acs.jcim.4c01369

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Structure and Energetics of PET-Hydrolyzing Enzyme Complexes: A Systematic Comparison from Molecular Dynamics Simulations.PMID 39432831Read ↗

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