How to calculate pH of Protein structure?
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3.8 years ago

I want to do constant pH MD for an enzyme. For the analysis, I want to know, is there any way to calculate pH of static pdb structure? I have pKa (individual residue) and charge (whole protein).

PS: I already did the simulation using, H++ server and Gromacs.

Protein-structure protein-structure pH • 792 views
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