choderalab / AurA-materials

Code and data for AurA simulations

AurA Folding@home simulations

This site archives explicit solvent trajectory data, scripts, and figures for the following publications:

Soreen Cyphers, Emily F Ruff, Julie M Behr, John D Chodera, and Nicholas M Levinson.
A water-mediated allosteric network governs activation of Aurora kinase A.
DOI: 10.1038/nchembio.2296

Emily F. Ruff, Joseph M. Muretta, Andrew Thompson, Eric Lake, Soreen Cyphers, Steven K. Albanese, Sonya M. Hanson, Julie M. Behr, David D. Thomas, John D. Chodera, Nicholas M. Levinson A dynamic mechanism for allosteric activation of Aurora kinase A by activation loop phosphorylation DOI: 10.7554/eLife.32766

Complete Folding@home simulation data analyzed for the Cyphers publication is available via the Open Science Framework. Complete Folding@home simulation data analyzed for the Ruff publication will be made available soon!

License

• The software in this repository is made available under the MIT License - a copy of this license is provided as SOFTWARE_LICENSE
• The data in this repository is made available under the CC BY 4.0 License - a copy of this license is provided as DATA_LICENSE

Manifest

• tpx2-paper/ - jupyter notebooks to analyze processed simulation data for the Cyphers paper
• phosphorylation-paper/ - all of the scripts and jupyter notebooks used to process the simulation data for the Ruff paper