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 (>= 2.4)

  組込用 GNU C ライブラリ: 共有ライブラリ
  also a virtual package provided by libc6-udeb

• dep: libgcc1 (>= 1:4.1.1)

  GCC 共有ライブラリ

• dep: libstdc++6 (>= 4.2.1)

  GNU 標準 C++ ライブラリ v3

• dep: python (>= 2.6.6-7~)

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• dep: python-numpy

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• dep: python2.7

  対話的な高レベルオブジェクト指向言語 (バージョン 2.7)

• sug: apbs

  アダプティブポアソンボルツマンソルバ

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Architecture	Package Size	Installed Size	Files
powerpc	456.6 kB	2,380.0 kB	[list of files]