Paket: pdb2pqr (2.1.1+dfsg-5)
Länkar för pdb2pqr
Debianresurser:
Hämta källkodspaketet pdb2pqr:
Ansvariga:
- Debian Med Packaging Team (QA-sida, E-postarkiv)
- Steffen Moeller (QA-sida)
- Manuel Prinz (QA-sida)
- Andreas Tille (QA-sida)
Externa resurser:
- Hemsida [www.cgl.ucsf.edu]
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.
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Hämta pdb2pqr
Arkitektur | Paketstorlek | Installerad storlek | Filer |
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arm64 | 367,4 kbyte | 2.885,0 kbyte | [filförteckning] |