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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Bibliografski detalji
Glavni autor: Jerves Vazquez, Fanny Carola
Format: ARTÍCULO
Jezik:es_ES
Izdano: 2024
Teme:
Optimisations
Dynamics simulation
Enzymatic catalysis
Enzyme engineering
Fundamental tools
Green revolution
Induced transitions
Polymeric constituents
Reactive conformation
Transition state stabilization
Online pristup: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

Internet

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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