pdb2pqr 2.1.0+dfsg-1 (s390x binary) in ubuntu xenial
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-
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.
Details
- Package version:
- 2.1.0+dfsg-1
- Status:
- Published
- Component:
- universe
- Priority:
- Optional
Downloadable files
- pdb2pqr_2.1.0+dfsg-1_s390x.deb (354.2 KiB)
Package relationships
- Provides:
- Replaces:
- Suggests:
- Enhances: