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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...
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| Autores principales: | , , , , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Springer International Publishing
2013
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3663834/ https://ncbi.nlm.nih.gov/pubmed/23574978 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-5-18 |
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