Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations

[Image: see text] The residence time (RT), the time for which a drug remains bound to its biological target, is a critical parameter for drug design. The prediction of this key kinetic property has been proven to be challenging and computationally demanding in the framework of atomistic simulations....

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Detalles Bibliográficos
Autores principales: Galvani, Francesca, Pala, Daniele, Cuzzolin, Alberto, Scalvini, Laura, Lodola, Alessio, Mor, Marco, Rizzi, Andrea
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10170513/
https://www.ncbi.nlm.nih.gov/pubmed/37053454
http://dx.doi.org/10.1021/acs.jcim.3c00042

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10170513/
https://www.ncbi.nlm.nih.gov/pubmed/37053454
http://dx.doi.org/10.1021/acs.jcim.3c00042

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