Aqueous pK(a) prediction for tautomerizable compounds using equilibrium bond lengths

The accurate prediction of aqueous pK(a) values for tautomerizable compounds is a formidable task, even for the most established in silico tools. Empirical approaches often fall short due to a lack of pre-existing knowledge of dominant tautomeric forms. In a rigorous first-principles approach, calcu...

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Detalles Bibliográficos
Autores principales: Caine, Beth A., Bronzato, Maddalena, Fraser, Torquil, Kidley, Nathan, Dardonville, Christophe, Popelier, Paul L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814527/
https://www.ncbi.nlm.nih.gov/pubmed/36703356
http://dx.doi.org/10.1038/s42004-020-0264-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814527/
https://www.ncbi.nlm.nih.gov/pubmed/36703356
http://dx.doi.org/10.1038/s42004-020-0264-7

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