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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |