PDB2PQR
Prepare structures for electrostatics calculations
PDB2PQR prepares structures for electrostatics calculations by adding hydrogens, assigning protonation states at chosen pH, charges and radii, and converting PDB input into PQR format for APBS and DelPhi. It supports force field templates and user-defined residue patches. A prerequisite for pKa and binding energetics work.
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At a glance
- Input
- Structure (PDB)
- Output
- Protonated structure (PQR)
- Developed by
- Pacific Northwest National Laboratory
- Published
- Jurrus et al., 2018 · 2018
#electrostatics#protonation#preparation
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