Paket: pdb2pqr (3.6.1+dfsg-1)

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Homepage [www.poissonboltzmann.org]

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

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dep: python3

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

Python library for numerical computations (Python 3)
dep: python3-pdb2pqr

Preparation of protein structures for electrostatics calculations

sug: apbs

Adaptive Poisson Boltzmann Solver

pdb2pqr herunterladen

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