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URL:
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http://biophysics.cs.vt.edu/H++/
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What you can do:
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Automatically predict protonation equilibrium pK constants of macromolecules based upon their atomic resolution Protein Data Bank (PDB) structures.
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Highlights:
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- This Web server allows both experts and novices to quickly obtain estimates of pKs as well as other related characteristics of biomolecules such as isoelectric points, titration curves and energies of protonation microstates.
- Protons are added to the input structure according to the calculated ionization states of its titratable groups at the user-specified pH; the output is in the PQR (PDB + charges + radii) format.
- In addition, corresponding coordinate and topology files are generated in the format supported by the molecular modeling package AMBER.
- The server is intended for a broad community of biochemists, molecular modelers, structural biologists and drug designers; it can also be used as an educational tool in biochemistry courses.
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Keywords:
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- pK constant prediction tool
- protonation equilibrium constants prediction tool
- macromolecular ionization states
- protein ionization states
- isoelectric point prediction tool
- protein engineering
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Literature and Tutorials:
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PubMed Link: H++ -- a server for estimating pKas and adding missing hydrogens to macromolecules
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