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Computational Biophysics & Bioinformatics - Dr. Emil Alexov Group
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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, visit http://compbio.clemson.edu/forum/ or 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.





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PARAMETERS
Force Field
Remove HETATM
Remove Water Molecule
HETATM in PQR format
Hydrogen of ASP Attached Atom


 




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