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Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?

[Image: see text] Benzylpenicillin, a member of the β-lactam antibiotic class, has been widely used to combat bacterial infections since 1947. The general mechanism is well-known: a serine protease enzyme (i.e., DD-peptidase) forms a long lasting intermediate with the lactam ring of the antibiotic k...

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Detalles Bibliográficos
Autores principales: Hargis, Jacqueline C., White, Justin K., Chen, Yu, Woodcock, H. Lee
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4036751/
https://www.ncbi.nlm.nih.gov/pubmed/24697903
http://dx.doi.org/10.1021/ci5000517