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Supported Applications

PROPKA

  • Description

    predicts the pKa values of ionizable groups in proteins (version 3.0) and protein-ligand complexes (version 3.1 and later) based on the 3D structure.

  • Usage

    To list all executables provided by PROPKA, run: $ sbgrid-list propka Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install propka Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    C. R. Søndergaard, M. H. Olsson, M. Rostkowski, and J. H. Jensen. 2011. Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values. Journal of chemical theory and computation. 7(7): 2284-95.


    • *Full citation information available through

  • Keywords

    Protein Structure Analysis

  • Default Versions

    Linux 64:  3.4.0 (150.3 MB)
    OS X INTEL:  3.4.0 (82.8 MB)

  • Developers

    Jan H Jensen, Chresten R Søndergaard, Mats H. M. Olsson, Nathan Baker

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