Skip to content
Sections
>> Trisquel >> Paketit >> etiona >> science >> pdb2pqr
[  etiona  ] [  aramo  ]
[ Source: pdb2pqr  ]

Paketti: pdb2pqr (2.1.1+dfsg-2)

Links for pdb2pqr

pdb2pqr

Trisquel-palvelut:

Imuroi lähdekoodipaketti pdb2pqr:

Ylläpitäjä:

Original Maintainers:

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

External Resources:

  • Kotisivu [pdb2pqr.poissonboltzmann.org]

Samankaltaisia paketteja:

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.

Muut pakettiin pdb2pqr liittyvät paketit

  • depends
  • recommends
  • suggests
  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    myös näennäispaketti, jonka toteuttaa libc6-udeb
    dep: libc6 (>= 2.4) [i386]
  • dep: libgcc1 (>= 1:3.0)
    GCC support library
  • dep: libpython2.7 (>= 2.7)
    Shared Python runtime library (version 2.7)
  • dep: libstdc++6 (>= 5.2)
    GNU Standard C++ Library v3
  • dep: python
    interactive high-level object-oriented language (default version)
  • dep: python-networkx
    tool to create, manipulate and study complex networks
  • dep: python-numpy
    Numerical Python adds a fast array facility to the Python language
  • dep: python2.7
    Interactive high-level object-oriented language (version 2.7)
  • sug: apbs
    Adaptive Poisson Boltzmann Solver
  • enh: autodocktools
    Paketti ei saatavilla

Imuroi pdb2pqr

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri Paketin koko Koko asennettuna Tiedostot
amd64 366.1 kt2812 kt [tiedostoluettelo]
i386 372.1 kt2788 kt [tiedostoluettelo]