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Molecular Modeling
How to Set Protonation States and Add Hydrogens to a Protein Before Docking or MD (PDB2PQR, PROPKA and H++)
Crystal structures ship without hydrogens. Learn to predict pKa values with PROPKA, protonate with PDB2PQR or H++, and check the result before…
DA
Dr. Abdul Rajjak Shaikh
·
14 min read
August 29, 2026
Programs
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