Paket: pdb2pqr (2.1.1+dfsg-2)
pdb2pqr için bağlantılar
Trisquel Kaynakları:
pdb2pqr Kaynak Paketini İndir:
Geliştirici:
Original Maintainers:
- Debian Med (Posta Arşivi)
- Steffen Moeller
- Manuel Prinz
- Andreas Tille
Dış Kaynaklar:
- Ana Sayfa [pdb2pqr.poissonboltzmann.org]
Benzer paketler:
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.
pdb2pqr ile İlgili Diğer Paketler
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pdb2pqr indir
Mimari | Paket Boyutu | Kurulu Boyut | Dosyalar |
---|---|---|---|
amd64 | 366,1 kB | 2812 kB | [dosya listesi] |
i386 | 372,1 kB | 2788 kB | [dosya listesi] |