propka

Name	propka JSON
Version	3.5.1 JSON
	download
home_page	http://propka.org
Summary	Heuristic pKa calculations with ligands
upload_time	2024-01-02 02:35:18
maintainer	Nathan Baker
docs_url	None
author	Jan H. Jensen
requires_python	>=3.8
license	LGPL v2.1
keywords	science
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            
PROPKA 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.

For proteins without ligands both version should produce the same result.

The method is described in the following papers, which you should cite
in publications:

* Sondergaard, Chresten R., Mats HM Olsson, Michal Rostkowski, and Jan
  H. Jensen. "Improved Treatment of Ligands and Coupling Effects in
  Empirical Calculation and Rationalization of pKa Values." Journal of
  Chemical Theory and Computation 7, no. 7 (2011): 2284-2295.

* Olsson, Mats HM, Chresten R. Sondergaard, Michal Rostkowski, and Jan
  H. Jensen. "PROPKA3: consistent treatment of internal and surface
  residues in empirical pKa predictions." Journal of Chemical Theory
  and Computation 7, no. 2 (2011): 525-537.

See http://propka.org/ for the PROPKA web server.

            

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