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Package: pdb2pqr (2.1.1+dfsg-8)

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pdb2pqr

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Download Source Package pdb2pqr:

Maintainer:

Original Maintainers:

  • Debian Med Packaging Team (Mail Archive)
  • Steffen Moeller
  • Manuel Prinz
  • Andreas Tille

External Resources:

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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  • dep: libgcc-s1 (>= 3.0) [not armhf]
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    dep: libgcc-s1 (>= 3.5) [armhf]
  • dep: libstdc++6 (>= 11)
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  • dep: python3
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    dep: python3 (<< 3.11)
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  • dep: python3-numpy
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Download pdb2pqr

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 403.5 kB2879 kB [list of files]
arm64 399.2 kB2873 kB [list of files]
armhf 391.1 kB2717 kB [list of files]
ppc64el 406.4 kB3105 kB [list of files]