Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

[Image: see text] We subject a series of five protein–ligand systems which contain important SARS-CoV-2 targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose phosphatase, to long time scale and adaptive sampling molecular dynamics simulations. By performing ensem...

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Detalles Bibliográficos
Autores principales: Bhati, Agastya P., Hoti, Art, Potterton, Andrew, Bieniek, Mateusz K., Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10241325/
https://www.ncbi.nlm.nih.gov/pubmed/37246943
http://dx.doi.org/10.1021/acs.jctc.3c00020

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10241325/
https://www.ncbi.nlm.nih.gov/pubmed/37246943
http://dx.doi.org/10.1021/acs.jctc.3c00020

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