[ Source: pdb2pqr ]
Package: pdb2pqr (2.1.1+dfsg-5)
Links for pdb2pqr
Debian Resources:
Download Source Package pdb2pqr:
Maintainers:
- Debian Med Packaging Team (QA Page, Mail Archive)
- Steffen Moeller (QA Page)
- Manuel Prinz (QA Page)
- Andreas Tille (QA Page)
External Resources:
- Homepage [www.cgl.ucsf.edu]
Similar packages:
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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Download pdb2pqr
| Architecture | Package Size | Installed Size | Files |
|---|---|---|---|
| amd64 | 376.3 kB | 2,890.0 kB | [list of files] |
| arm64 | 367.4 kB | 2,885.0 kB | [list of files] |
| armhf | 359.7 kB | 2,705.0 kB | [list of files] |
| i386 | 382.7 kB | 2,842.0 kB | [list of files] |