Concepedia

Pka Calculations

pKa Calculations is a computational method in biomolecular electrostatics that determines the acid dissociation constant (pKa) of ionizable groups in biomolecules by quantitatively evaluating the electrostatic environment and solvation effects influencing protonation equilibria.

2K

Publications

126.5K

Citations

5.5K

Authors

1.4K

Institutions

Publications per year

2017–2026

268

Parents

Publications

2K

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p<i>K</i><sub>a</sub>Predictions

Mats H. M. Olsson, Chresten R. Søndergaard, Michał Rostkowski et al. · Journal of Chemical Theory and Computation · 2011 · 4.5K citations

, , +14

Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

John C. Shelley, Anuradha Cholleti, Leah L. Frye et al. · Journal of Computer-Aided Molecular Design · 2007 · 2.1K citations

, , +11

Very fast empirical prediction and rationalization of protein pK<sub>a</sub> values

Hui Li, Andrew D. Robertson, Jan H. Jensen · Proteins Structure Function and Bioinformatics · 2005 · 2.1K citations

, , +13

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

T. J. Dolinsky, Paul Czodrowski, Hui Li et al. · Nucleic Acids Research · 2007 · 2K citations · Full text

, , +17

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p<i>K</i><sub>a</sub> Values

Chresten R. Søndergaard, Mats H. M. Olsson, Michał Rostkowski et al. · Journal of Chemical Theory and Computation · 2011 · 2K citations · Full text

, , +17

1–5 of 2K

Authors

5.5K

  1. SS
    Silvio Sammartano

    University of Messina, Italy

    17 publications · 499 citations

    16

    h-index

  2. IL
    Ivo Leito

    University of Tartu, Estonia

    15 publications · 1.5K citations

    15

    h-index

  3. JH
    Jan H. Jensen

    University of Copenhagen, Denmark

    15 publications · 12.7K citations

    15

    h-index

  4. JE
    Jens Erik Nielsen

    University College Dublin, Ireland

    12 publications · 3.2K citations

    12

    h-index

  5. RM
    Reed M. Izatt

    Brigham Young University, United States

    12 publications · 803 citations

    12

    h-index

1–5 of 5.5K

Institutions

1.4K

  1. Centre National de la Recherche Scientifique

    Paris, France

    26 h-index

    176 publications

    7K citations

  2. Universitat de Barcelona

    Barcelona, Spain

    21 h-index

    96 publications

    6.8K citations

  3. University of Tartu

    Tartu, Estonia

    18 h-index

    85 publications

    8.7K citations

  4. University of California San Diego

    San Diego, United States

    16 h-index

    38 publications

    5.5K citations

  5. Scripps Research Institute

    San Diego, United States

    16 h-index

    44 publications

    4.8K citations

  6. Ruđer Bošković Institute

    Zagreb, Croatia

    16 h-index

    45 publications

    2.5K citations

  7. Pacific Northwest National Laboratory

    Richland, United States

    15 h-index

    44 publications

    2.4K citations

  8. University of Messina

    Messina, Italy

    14 h-index

    48 publications

    1.4K citations

1–8 of 1.4K

Venues

  1. Journal of the American Chemical Society

    JACS · 130 publications · 10.4K citations

    53

    h-index

  2. The Journal of Physical Chemistry A

    114 publications · 7.8K citations

    48

    h-index

  3. The Journal of Physical Chemistry B

    82 publications · 5.3K citations

    39

    h-index

  4. Journal of Chemical Theory and Computation

    JCTC · 54 publications · 11.5K citations

    32

    h-index

  5. Chemical Physics Letters

    51 publications · 2.3K citations

    28

    h-index

1–5