Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

Recently, academic and industrial scientific communities involved in kinetics-based drug development have become immensely interested in predicting the drug target residence time. Screening drug candidates in terms of their computationally predicted residence times, which is a measure of drug effica...

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Detalles Bibliográficos
Autores principales: Akhunzada, Muhammad Jan, Yoon, Hyun Jung, Deb, Indrajit, Braka, Abdennour, Wu, Sangwook
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9509322/
https://www.ncbi.nlm.nih.gov/pubmed/36153364
http://dx.doi.org/10.1038/s41598-022-20065-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9509322/
https://www.ncbi.nlm.nih.gov/pubmed/36153364
http://dx.doi.org/10.1038/s41598-022-20065-2

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