Supporting PDB2PQR

Please register as a user!

Please help ensure continued support for APBS-PDB2PQR by registering your use of our software.

Citing our software

If you use PDB2PQR in your research, please cite one or more of the following papers:

  • Jurrus E, Engel D, Star K, Monson K, Brandi J, Felberg LE, Brookes DH, Wilson L, Chen J, Liles K, Chun M, Li P, Gohara DW, Dolinsky T, Konecny R, Koes DR, Nielsen JE, Head-Gordon T, Geng W, Krasny R, Wei G-W, Holst MJ, McCammon JA, Baker NA. Improvements to the APBS biomolecular solvation software suite. Protein Sci, 27 (1), 112-128, 2018.

  • Unni S, Huang Y, Hanson RM, Tobias M, Krishnan S, Li WW, Nielsen JE, Baker NA. Web servers and services for electrostatics calculations with APBS and PDB2PQR. J Comput Chem, 32 (7), 1488-1491, 2011.

  • 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.

  • 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, W665-7, 2004.

Supporting organizations

The PDB2PQR authors would like to give special thanks to the supporting organizations behind the APBS and PDB2PQR software:

National Institutes of Health

Primary source of funding for APBS via grant GM069702

National Biomedical Computation Resource

Deployment and computational resources support from 2002 to 2020

National Partnership for Advanced Computational Infrastructure

Funding and computational resources

Washington University in St. Louis

Start-up funding