Package: pdb2pqr (2.1.1+dfsg-5)

[ 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.

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Architecture	Package Size	Installed Size	Files
amd64	376.3 kB	2,890.0 kB	[list of files]
arm64	367.4 kB	2,885.0 kB	[list of files]
armhf	359.7 kB	2,705.0 kB	[list of files]
i386	382.7 kB	2,842.0 kB	[list of files]