5. References

Sondergaard2011

C. R. Søndergaard, M. H. M. Olsson, M. Rostkowski, and J. H. Jensen. Improved treatment of ligands and coupling effects in empirical calculation and rationalization of pKa values. Journal of Chemical Theory and Computation, 7(7):2284–2295, 2011. doi: 10.1021/ct200133y

Olsson2011

M. H. M. Olsson, C. R. Søndergaard, M. Rostkowski, and J. H. Jensen. PROPKA3: Consistent treat- ment of internal and surface residues in empirical pKa predictions. Journal of Chemical Theory and Computation, 7(2):525–537, 2011. doi: 10.1021/ct100578z