Cargando…
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...
| Autores principales: | , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
|
| Materias: | |
| 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 |