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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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chelation sites #355

Closed joaomcteixeira closed 1 year ago

joaomcteixeira commented 1 year ago

Dear pdb2pqr team,

I am using pdb2pqr to add hydrogens and compute the protonation state of my models. However, I cannot find information about how pdb2pqr treats chelation sites. For example, in the case of a metal-chelating Histidine, how is the protonation state computed if the HETATM is absent? And present?

Thanks,