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Article(2)
Área temáticas
Bioquímica(1)
Medicina y salud(1)
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Año de Publicación
2021(2)
COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2
ArticleAbstract: The COVID-19 has been creating a global crisis, causing countless deaths and unbearable panic. DespiPalabras claves:Main protease (M ) pro, Molecular docking, molecular dynamics simulations, Pharmacophore modeling, QSAR, SARS-COV-2, α-KetoamideAutores:Bjij I., Carola Jerves, Cherqaoui D., Hdoufane I., Oubahmane M., Villemin D.Fuentes:scopusReaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations
ArticleAbstract: Polyethylene terephthalate (PET) has been widely used to make disposable bottles, among others, leadPalabras claves:biodegradation, biorecycling, density functional theory, plastic accumulation, QM/MM, umbrella samplingAutores:Carola Jerves, Fernandes P.A., Neves R.P.P., Ramos M.J., Saulo L. SilvaFuentes:scopus