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Predicting p Ka values from EEM atomic charges.
J Cheminform. 2013 Apr 10;5(1):18. doi: 10.1186/1758-2946-5-18.
J Cheminform. 2013.
PMID: 23574978
Free PMC article.
Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
Svobodová Vareková R, Geidl S, Ionescu CM, Skrehota O, Kudera M, Sehnal D, Bouchal T, Abagyan R, Huber HJ, Koca J.
Svobodová Vareková R, et al. Among authors: skrehota o.
J Chem Inf Model. 2011 Aug 22;51(8):1795-806. doi: 10.1021/ci200133w. Epub 2011 Aug 1.
J Chem Inf Model. 2011.
PMID: 21761919
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