Cargando…
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...
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 |
Ejemplares similares
-
QM/MM Molecular Dynamics Studies of Metal Binding Proteins
por: Vidossich, Pietro, et al.
Publicado: (2014) -
Binding mechanism of naringenin with monoamine oxidase – B enzyme: QM/MM and molecular dynamics perspective
por: Govindasamy, Hunday, et al.
Publicado: (2021) -
QM/MM Molecular Dynamics Simulations Revealed Catalytic
Mechanism of Urease
por: Saito, Toru, et al.
Publicado: (2022) -
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
por: Hudson, Phillip S., et al.
Publicado: (2022) -
How Is
Acetylcholinesterase Phosphonylated by Soman?
An Ab Initio QM/MM Molecular Dynamics Study
por: Sirin, Gulseher Sarah, et al.
Publicado: (2014)