Paquet : pdb2pqr (3.5.2+dfsg-3)

[ Paquet 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

Autres paquets associés à pdb2pqr

• dep: python3

  interactive high-level object-oriented language (default python3 version)

• dep: python3-numpy

  gestion rapide des tableaux avec le langage Python 3

• dep: python3-pdb2pqr

  Preparation of protein structures for electrostatics calculations

• sug: apbs

  solveur adaptatif de Poisson Boltzmann

Télécharger pdb2pqr

Télécharger pour toutes les architectures proposées

Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
all	11,4 ko	32,0 ko	[liste des fichiers]