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Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase

The QM/MM simulations followed by electron density feature analysis are carried out to deepen the understanding of the reaction mechanism of cephalosporin hydrolysis in the active site of the L1 metallo-β-lactamase. The differences in reactivity of ten similar cephalosporin compounds are explained b...

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Detalles Bibliográficos
Autores principales: Levina, Elena O., Khrenova, Maria G., Astakhov, Andrey A., Tsirelson, Vladimir G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9050041/
https://www.ncbi.nlm.nih.gov/pubmed/35496524
http://dx.doi.org/10.1039/c9ra10649a