Paketti: pdb2pqr (2.1.1+dfsg-7+deb11u1)

[ 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 (>= 2.29)

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

• dep: libgcc-s1 (>= 3.0)

  GCC:n apukirjasto

• dep: libstdc++6 (>= 5.2)

  GNU standardi C++ -kirjasto, versio 3

• dep: python3

  interactive high-level object-oriented language (default python3 version)

  dep: python3 (<< 3.10)

  dep: python3 (>= 3.9~)

• dep: python3-networkx

  tool to create, manipulate and study complex networks (Python3)

• dep: python3-numpy

  Fast array facility to the Python 3 language

• sug: apbs

  Adaptive Poisson Boltzmann Solver

• enh: autodocktools

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Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
i386	389.2 kt	2,878.0 kt	[tiedostoluettelo]