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Predicting pK(a) values from EEM atomic charges
The acid dissociation constant p K(a)is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p K(a)prediction. We have evaluated the p K(a)prediction capabilities of QSPR models based on empirical atomic charges calculated by the Ele...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3663834/ https://www.ncbi.nlm.nih.gov/pubmed/23574978 http://dx.doi.org/10.1186/1758-2946-5-18 |