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[ Quellcode: pdb2pqr  ]

Paket: pdb2pqr (2.1.1+dfsg-2)

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pdb2pqr

Trisquel-Ressourcen:

Quellcode-Paket pdb2pqr herunterladen:

Betreuer:

Original Maintainers:

  • Debian Med (E-Mail-Archiv)
  • Steffen Moeller
  • Manuel Prinz
  • Andreas Tille

Externe Ressourcen:

  • Homepage [pdb2pqr.poissonboltzmann.org]

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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.

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