pdb2pqr binary package in Ubuntu Jammy amd64
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.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2022-03-02 17:45:17 UTC | Published | Ubuntu Jammy amd64 | release | universe | science | Optional | 2.1.1+dfsg-8 | ||
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Deleted | Ubuntu Jammy amd64 | proposed | universe | science | Optional | 2.1.1+dfsg-8 | |||
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2022-02-10 23:34:27 UTC | Superseded | Ubuntu Jammy amd64 | proposed | universe | science | Optional | 2.1.1+dfsg-7build2 | ||
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2022-03-02 18:00:59 UTC | Superseded | Ubuntu Jammy amd64 | release | universe | science | Optional | 2.1.1+dfsg-7build1 | ||
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