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[ Source: pdb2pqr ]
Paketti: pdb2pqr (2.1.1+dfsg-8)
Links for pdb2pqr
Trisquel-palvelut:
Imuroi lähdekoodipaketti pdb2pqr:
Ylläpitäjä:
Original Maintainers:
- Debian Med Packaging Team (Mail Archive)
- Steffen Moeller
- Manuel Prinz
- Andreas Tille
External Resources:
- Kotisivu [www.poissonboltzmann.org]
Samankaltaisia paketteja:
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.
Muut pakettiin pdb2pqr liittyvät paketit
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- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
myös näennäispaketti, jonka toteuttaa libc6-udeb
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- dep: libgcc-s1 (>= 3.0)
- GCC support library
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- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (<< 3.11)
- dep: python3 (>= 3.10~)
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- dep: python3-networkx
- tool to create, manipulate and study complex networks (Python3)
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- dep: python3-numpy
- Fast array facility to the Python 3 language
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- sug: apbs
- Adaptive Poisson Boltzmann Solver
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- enh: autodocktools
- Paketti ei saatavilla
Imuroi pdb2pqr
| Arkkitehtuuri | Paketin koko | Koko asennettuna | Tiedostot |
|---|---|---|---|
| arm64 | 399.2 kt | 2873 kt | [tiedostoluettelo] |