Python Wrapper for Computing pKa Values Using TABI PB solver

The Python Wrapper pipelines the entire pKa calculation procedure starting from protein data bank file, to calling pdb2pqr (user needs to install pdb2pqr and include it in the system PATH) for generating PQR file, calling TABI solver for electrostatic energies, and finally return the pKa values for all active sites of the protein. More details can be found from the User's Guide.

Users can download the source code (written in Python by Jingzhen Hu) from pka wrapper.

REFERENCE: J. Chen, J. Hu. R. Krasny, W. Geng, A Python Wrapper for Computing Protein pKas using the TABI Poisson-Boltzmann Solver, in preparation