Predicting pKa values from EEM atomic charges

Journal of Cheminformatics

Volumn 5, Issue 4, 2013, Pages

  Varekova, Radka Svobodova ^a   Geidl, Stanislav ^a   Ionescu, Crina Maria ^a   Skrehota, Ondrej ^a   Bouchal, Tomas ^a   Sehnal, David ^a   Abagyan, Ruben ^b   Koca, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Dissociation constant; EEM; Electronegativity equalization method; Partial atomic charges; QM; QSPR; Quantitative structure property relationship; Quantum mechanics

Indexed keywords

EID: 84879945263     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/1758-2946-5-18     Document Type: Article

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