AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Antibiotic resistance is a major threat to public health. The development of chemo-informatic tools to guide medicinal chemistry campaigns in the efficint design of antibacterial libraries is urgently needed. We present AB-DB, an open database of all-atom force-field parameters, molecular dynamics t...

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Detalles Bibliográficos
Autores principales: Gervasoni, Silvia, Malloci, Giuliano, Bosin, Andrea, Vargiu, Attilio V., Zgurskaya, Helen I., Ruggerone, Paolo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8976083/
https://www.ncbi.nlm.nih.gov/pubmed/35365662
http://dx.doi.org/10.1038/s41597-022-01261-1

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