Paket: pdb2pqr (2.1.1+dfsg-2)
Länkar för pdb2pqr
Trisquelresurser:
Hämta källkodspaketet pdb2pqr:
Ansvarig:
Original Maintainers:
- Debian Med (E-postarkiv)
- Steffen Moeller
- Manuel Prinz
- Andreas Tille
Externa resurser:
- Hemsida [pdb2pqr.poissonboltzmann.org]
Liknande paket:
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.
Andra paket besläktade med pdb2pqr
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- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
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- dep: libc6 (>= 2.4) [i386]
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- dep: libgcc1 (>= 1:3.0)
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- dep: libpython2.7 (>= 2.7)
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- dep: libstdc++6 (>= 5.2)
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- sug: apbs
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- enh: autodocktools
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Hämta pdb2pqr
Arkitektur | Paketstorlek | Installerad storlek | Filer |
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amd64 | 366,1 kbyte | 2812 kbyte | [filförteckning] |
i386 | 372,1 kbyte | 2788 kbyte | [filförteckning] |