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[ Bron: pdb2pqr  ]

Pakket: pdb2pqr (1.8-1)

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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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pdb2pqr downloaden

Pakket downloaden voor alle beschikbare platforms
Platform Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 456,5 kB2.390,0 kB [overzicht]
armel 446,7 kB2.342,0 kB [overzicht]
armhf 435,7 kB2.289,0 kB [overzicht]
i386 454,0 kB2.373,0 kB [overzicht]
ia64 487,8 kB2.617,0 kB [overzicht]
mips 440,7 kB2.399,0 kB [overzicht]
mipsel 445,2 kB2.399,0 kB [overzicht]
powerpc 456,6 kB2.380,0 kB [overzicht]
s390 446,5 kB2.379,0 kB [overzicht]
s390x 458,1 kB2.412,0 kB [overzicht]
sparc 446,3 kB2.367,0 kB [overzicht]