Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values.

By Chresten R. Søndergaard, M. Olsson, M. Rostkowski, Jan H. Jensen. Journal of Chemical Theory and Computation, 2011

1,804 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/0f851eee92505e586f12bb51da4b91c777e30845

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Citations in the corpus

• Improvements to the APBS biomolecular solvation software suite (2017, methodology): “PDB2PQR provides an empirical model (PROPKA [41]) that uses a heuristic method to compute pKa perturbations due to desolvation, hydrogen bonding, and charge-charge interactions.”