Qualitative Estimation of Protein–Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations

[Image: see text] The prediction of ligand efficacy has long been linked to thermodynamic properties such as the equilibrium dissociation constant, which considers both the association and the dissociation rates of a defined protein–ligand complex. In the last 15 years, there has been a paradigm shi...

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Detalles Bibliográficos
Autores principales: Pavan, Matteo, Menin, Silvia, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709921/
https://www.ncbi.nlm.nih.gov/pubmed/36315402
http://dx.doi.org/10.1021/acs.jcim.2c00995

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709921/
https://www.ncbi.nlm.nih.gov/pubmed/36315402
http://dx.doi.org/10.1021/acs.jcim.2c00995

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