Please acknowledge your use of PDB2PQR by citing: - Dolinsky TJ, Czodrowski P, Li H, Nielsen JE, Jensen JH, Klebe G, Baker NA. PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res, 35, W522-5, 2007. (Link)
- Dolinsky TJ, Nielsen JE, McCammon JA, Baker NA. PDB2PQR: an automated pipeline for the setup, execution, and analysis of Poisson-Boltzmann electrostatics calculations. Nucleic Acids Res, 32, W665-W667, 2004. (Link)
Please acknowledge your use of PropKa pKa prediction software by citing: - Li H, Robertson AD, Jensen JH. Very Fast Empirical Prediction and Rationalization of Protein pKa Values. Proteins, 61, 704-721, 2005. (Link)
Please acknowledge your use of PEOE_PB protein/ligand parameterization software by citing: - Czodrowski P, Dramburg I, Sotriffer CA, Klebe G. Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexes. Proteins, 65, 424-437, 2006. (Link)
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