Пакет: pdb2pqr (3.5.2+dfsg-3)

[ Источник: 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

Другие пакеты, относящиеся к pdb2pqr

• dep: python3

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

• dep: python3-numpy

  Fast array facility to the Python 3 language

• dep: python3-pdb2pqr

  Preparation of protein structures for electrostatics calculations

• sug: apbs

  Adaptive Poisson Boltzmann Solver

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