[ Bron: pdb2pqr ]
Pakket: pdb2pqr (2.1.1+dfsg-7+deb11u1)
Verwijzigingen voor pdb2pqr
Debian bronnen:
Het bronpakket pdb2pqr downloaden:
- [pdb2pqr_2.1.1+dfsg-7+deb11u1.dsc]
- [pdb2pqr_2.1.1+dfsg.orig.tar.xz]
- [pdb2pqr_2.1.1+dfsg-7+deb11u1.debian.tar.xz]
Beheerders:
- Debian Med Packaging Team (QA-pagina, Mailarchief)
- Steffen Moeller (QA-pagina)
- Manuel Prinz (QA-pagina)
- Andreas Tille (QA-pagina)
Externe bronnen:
- Homepage [www.cgl.ucsf.edu]
Vergelijkbare pakketten:
Preparation of protein structures for electrostatics calculations
PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations. It thus provides a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include:
* Adding a limited number of missing heavy atoms to biomolecular structures * Determining side-chain pKas * Placing missing hydrogens * Optimizing the protein for favorable hydrogen bonding * Assigning charge and radius parameters from a variety of force fields
This package also includes PropKa, a tool to modify the protonation state of protein structures in the Protein Data Bank (PDB) format to match a given pKa value. It can also be used to refine NMR structures, which often yield inaccurate pKa values for some residues.
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