Predicting pKaValues in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy

(2011) Yue Zeng et al.   FLUID PHASE EQUILIBRIA

pKa Prediction from an ab initio bond length: part 2—phenols

(2011) A. P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines

(2011) A.P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series

(2010) Francesca Milletti et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes toTetrahymena pyriformis

(2010) S. Kar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

pKaPrediction from “Quantum Chemical Topology” Descriptors

(2009) A. P. Harding et al.   Journal of Chemical Information and Modeling

Predicting pKa

(2009) Adam C. Lee et al.   Journal of Chemical Information and Modeling

Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach

(2009) Frank Eckert et al.   MOLECULAR PHYSICS

Comparative Evaluation of in Silico pKaPrediction Tools on the Gold Standard Dataset

(2009) György T. Balogh et al.   Quantitative structure-activity relationships & combinatorial science

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

(2007) Mansoor Namazian et al.   CHEMICAL PHYSICS LETTERS