pdb2pqr¶

Description¶

PDB2PQR automates many of the common tasks of preparing structures for continuum electrostatics calculations, providing a platform-independent utility for converting protein files in PDB format to PQR format.

Environment Modules¶

Run module spider pdb2pqr to find out what environment modules are available for this application.

Environment Variables¶

HPC_PDB2PQR_DIR - installation directory

Citation¶

If you publish research that uses pdb2pqr you have to cite it as follows:

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Dolinsky TJ, Czodrowski P, Li H, Nielsen JE, Jensen JH, Klebe G, Baker NA. Nucleic Acids Res. 2007 Jul;35(Web Server issue):W522-5.
PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations. Dolinsky TJ, Nielsen JE, McCammon JA, Baker NA. Nucleic Acids Res. 2004 Jul 1;32(Web Server issue):W665-7.

Categories¶

protein, modeling, biology