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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Main Authors: Vařeková, Radka Svobodová, Geidl, Stanislav, Ionescu, Crina-Maria, Skřehota, Ondřej, Bouchal, Tomáš, Sehnal, David, Abagyan, Ruben, Koča, Jaroslav
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2013
Fag:
Research Article
Online adgang: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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