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

@article{Bas2008VeryFP,
  title={Very fast prediction and rationalization of pKa values for protein-ligand complexes.},
  author={Delphine C Bas and David M. Rogers and Jan H. Jensen},
  journal={Proteins},
  year={2008},
  volume={73 3},
  pages={765-83}
}
The PROPKA method for the prediction of the pK(a) values of ionizable residues in proteins is extended to include the effect of non-proteinaceous ligands on protein pK(a) values as well as predict the change in pK(a) values of ionizable groups on the ligand itself. This new version of PROPKA (PROPKA 2.0) is, as much as possible, developed by adapting the empirical rules underlying PROPKA 1.0 to ligand functional groups. Thus, the speed of PROPKA is retained, so that the pK(a) values of all… CONTINUE READING
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