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[ Paquet source : pdb2pqr  ]

Paquet : pdb2pqr (2.1.1+dfsg-2)

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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Architecture Taille du paquet Espace occupé une fois installé Fichiers
amd64 366,1 ko2812 ko [liste des fichiers]
i386 372,1 ko2788 ko [liste des fichiers]