Paket: pdb2pqr (2.1.1+dfsg-5)

[ Kaynak: 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.

pdb2pqr ile İlgili Diğer Paketler

• dep: libc6 (>= 2.1.3) [i386]

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

  dep: libc6 (>= 2.14) [amd64]

  dep: libc6 (>= 2.17) [arm64]

  dep: libc6 (>= 2.4) [armhf]

• dep: libgcc1 (>= 1:3.0) [armhf değil]

  GCC support library

  dep: libgcc1 (>= 1:3.5) [armhf]

• 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 (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

  Paket mevcut değil

pdb2pqr indir

Tüm mevcut mimariler için indir

Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	376,3 kB	2.890,0 kB	[dosya listesi]
arm64	367,4 kB	2.885,0 kB	[dosya listesi]
armhf	359,7 kB	2.705,0 kB	[dosya listesi]
i386	382,7 kB	2.842,0 kB	[dosya listesi]