Paketti: pdb2pqr (2.1.1+dfsg-5)

[ Source: pdb2pqr  ]

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

• dep: libc6 (>= 2.14)

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  GCC:n apukirjasto

• dep: libpython2.7 (>= 2.7)

  Shared Python runtime library (version 2.7)

• dep: libstdc++6 (>= 5.2)

  GNU standardi C++ -kirjasto, versio 3

• dep: python

  interactive high-level object-oriented language (Python2 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

• sug: apbs

  Adaptive Poisson Boltzmann Solver

• enh: autodocktools

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Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	376.3 kt	2,890.0 kt	[tiedostoluettelo]