Computational Biophysics & Bioinformatics - Dr. Emil Alexov Group



DelPhiPKa protonation and pKa calculation web server


Delphi-PKA is a DelPhi-based C++ program, allowing to predict pKa's for ionizable groups in proteins, RNA and DNA.

Unique approach stems from:
    a) Use gaussian-based smooth function to mimic conformational changes associated with ionization changes.
    b) Calculate the electrostatic energy without defining molecular surface.

For questions and help, email to delphi@g.clemson.edu

Source code and installation files are on DelPhiPKa Github Page. User Manual can be found here.

If the use of DelPhiPKa results to a publication, please cite these references.


Click on the following links to obtain a sample PDB file along with a table with predicted results. This is for training purposes.

 


Please ensure that the file size doesn't exceed 20MB.
Enable this will dramatically increase the running time


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