Add Constava to Galaxy EU

[agdiaz]

This software is used to calculate conformational states probability & conformational state variability from a protein structure ensemble.

About Constava

Constava analyzes conformational ensembles calculating conformational state propensities and conformational state variability. The conformational state propensities indicate the likelihood of a residue residing in a given conformational state, while the conformational state variability is a measure of the residues ability to transiton between conformational states.

Each conformational state is a statistical model of based on the backbone dihedrals (phi, psi). The default models were derived from an analysis of NMR ensembles and chemical shifts. To analyze a conformational ensemble, the phi- and psi-angles for each conformational state in the ensemble need to be provided.

As input data Constava needs the backbone dihedral angles extracted from the conformational ensemble. These dihedrals can be obtained using GROMACS' gmx chi module (set --input-format=xvg) or using the constava dihedrals submodule, which supports a wide range of MD and structure formats.

History

• Galaxy Tool added in tools-iuc repo through Constava galaxyproject/tools-iuc#7328.
• Conda Package is available on BioConda: https://anaconda.org/bioconda/constava
• Python Package is available on PyPi: https://pypi.org/project/constava/
• Source code repository is available on Github: https://github.com/bio2byte/constava

Acknowledgment

We appreciate the guidance and collaboration of the reviewers and the VIB Data Core team in Belgium.

Thank you so much !!!

[bgruening]

This will be automatically installed over the weekend, if you need it earlier, let us know.