Package: pdb2pqr (1.8-1)

[ 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.

Other Packages Related to pdb2pqr

• dep: libc6 (>= 2.13) [s390x]

  Wbudowana biblioteka GNU C: biblioteki współdzielone
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.13-28) [armhf]

  dep: libc6 (>= 2.3.4) [mips, mipsel]

  dep: libc6 (>= 2.4) [amd64, armel, i386, powerpc, s390]

  dep: libc6 (>= 2.6) [sparc]

• dep: libc6.1 (>= 2.3.4) [ia64]

  Wbudowana biblioteka GNU C: biblioteki współdzielone
  also a virtual package provided by libc6.1-udeb

• dep: libgcc1 (>= 1:4.1.1) [not armel, armhf]

  Biblioteka wspomagająca GCC

  dep: libgcc1 (>= 1:4.4.0) [armel, armhf]

• dep: libstdc++6 (>= 4.2.1) [not armel, armhf]

  Standardowa biblioteka GNU C++, wersja 3

  dep: libstdc++6 (>= 4.4.0) [armel, armhf]

• dep: libunwind7 [ia64]

  biblioteka uruchomieniowa do wyznaczania łańcucha wywołań w programach (call-chain)

• dep: python (>= 2.6.6-7~)

  Interaktywny, obiektowy język wysokiego poziomu (wersja standardowa)

• dep: python-numpy

  Szybkie dodawanie obiektów tablicy, moduł do języka Python

• dep: python2.7

  Interaktywny, obiektowy język wysokiego poziomu (wersja 2.7)

• sug: apbs

  Adaptive Poisson Boltzmann Solver

Download pdb2pqr

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	456.5 kB	2,390.0 kB	[list of files]
armel	446.7 kB	2,342.0 kB	[list of files]
armhf	435.7 kB	2,289.0 kB	[list of files]
i386	454.0 kB	2,373.0 kB	[list of files]
ia64	487.8 kB	2,617.0 kB	[list of files]
mips	440.7 kB	2,399.0 kB	[list of files]
mipsel	445.2 kB	2,399.0 kB	[list of files]
powerpc	456.6 kB	2,380.0 kB	[list of files]
s390	446.5 kB	2,379.0 kB	[list of files]
s390x	458.1 kB	2,412.0 kB	[list of files]
sparc	446.3 kB	2,367.0 kB	[list of files]