Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations

Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations

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. Computational enzyme optimization is a fundamental tool to accelerate e...

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Detalhes bibliográficos
Autor principal: Jerves Vazquez, Fanny Carola
Formato: ARTÍCULO
Idioma:es_ES
Publicado em: 2024
Assuntos:
Optimisations
Dynamics simulation
Enzymatic catalysis
Enzyme engineering
Fundamental tools
Green revolution
Induced transitions
Polymeric constituents
Reactive conformation
Transition state stabilization
Acesso em linha:http://dspace.ucuenca.edu.ec/handle/123456789/44084
https://www.scopus.com/record/display.uri?eid=2-s2.0-85178288708&origin=resultslist&sort=plf-f&src=s&sid=29c0f40fe00edee53902660210b03abe&sot=b&sdt=b&s=TITLE-ABS-KEY%28Rate-enhancing+PETase+mutations+determined+through+DFT%2FMM+molecular+dynamics+simulations%29&sl=103&sessionSearchId=29c0f40fe00edee53902660210b03abe&relpos=0

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http://dspace.ucuenca.edu.ec/handle/123456789/44084
https://www.scopus.com/record/display.uri?eid=2-s2.0-85178288708&origin=resultslist&sort=plf-f&src=s&sid=29c0f40fe00edee53902660210b03abe&sot=b&sdt=b&s=TITLE-ABS-KEY%28Rate-enhancing+PETase+mutations+determined+through+DFT%2FMM+molecular+dynamics+simulations%29&sl=103&sessionSearchId=29c0f40fe00edee53902660210b03abe&relpos=0

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