Do ion effect take into account?

jensengroup / propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

http://propka.org

GNU Lesser General Public License v2.1

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Closed shaoqx closed 3 years ago

shaoqx commented 3 years ago

If I have SERs and CYSs coordinate to a metal center such as Zn2+. Can the empirical pKa reflect such coordination?

All the Best, QZ

sobolevnrm commented 3 years ago

It would take significant modification of the code to incorporate these effects -- they are not currently included.