Binary package “pdb2pqr” in ubuntu jammy
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-
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.
Source package
Published versions
- pdb2pqr 2.1.1+dfsg-8 in amd64 (Proposed)
- pdb2pqr 2.1.1+dfsg-8 in amd64 (Release)
- pdb2pqr 2.1.1+dfsg-8 in arm64 (Proposed)
- pdb2pqr 2.1.1+dfsg-8 in arm64 (Release)
- pdb2pqr 2.1.1+dfsg-8 in armhf (Proposed)
- pdb2pqr 2.1.1+dfsg-8 in armhf (Release)
- pdb2pqr 2.1.1+dfsg-8 in ppc64el (Proposed)
- pdb2pqr 2.1.1+dfsg-8 in ppc64el (Release)
- pdb2pqr 2.1.1+dfsg-8 in riscv64 (Proposed)
- pdb2pqr 2.1.1+dfsg-8 in riscv64 (Release)
- pdb2pqr 2.1.1+dfsg-8 in s390x (Proposed)
- pdb2pqr 2.1.1+dfsg-8 in s390x (Release)