Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M(pro) by Using Supervised Molecular Dynamics (SuMD) Simulations

Computational approaches supporting the early characterization of fragment molecular recognition mechanism represent a valuable complement to more expansive and low‐throughput experimental techniques. In this retrospective study, we have investigated the geometric accuracy with which high‐throughput...

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Detalles Bibliográficos
Autores principales: Bissaro, Maicol, Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8250706/
https://www.ncbi.nlm.nih.gov/pubmed/33797868
http://dx.doi.org/10.1002/cmdc.202100156

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8250706/
https://www.ncbi.nlm.nih.gov/pubmed/33797868
http://dx.doi.org/10.1002/cmdc.202100156

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