PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions.

@article{Olsson2011PROPKA3CT,
  title={PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions.},
  author={Mats H.M. Olsson and Chresten R. S\ondergaard and Michal Rostkowski and Jan H. Jensen},
  journal={Journal of chemical theory and computation},
  year={2011},
  volume={7 2},
  pages={525-37}
}
In this study, we have revised the rules and parameters for one of the most commonly used empirical pKa predictors, PROPKA, based on better physical description of the desolvation and dielectric response for the protein. We have introduced a new and consistent approach to interpolate the description between the previously distinct classifications into internal and surface residues, which otherwise is found to give rise to an erratic and discontinuous behavior. Since the goal of this study is to… CONTINUE READING
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