Replication Data for: On the allosteric puzzle and pocket crosstalk through computational means

The files contain the simulation data of the paper: "On the allosteric puzzle and pocket crosstalk through computational means". In particular: 1) file "trajs_pocketcorrel.tar.gz": once uncompressed, the obtained folder has three sub-folders containing MD simulation data for three different systems, specifically i) the A2A receptor, ii) the androgen receptor (AR), and iii) the epidermal growth factor receptor (EGFR) kinase domain. For each system, the "md_inputs" folder contains structure and topology to conduct the simulations, while the "md_outputs" contains the generated trajectories in xtc format, with no solvent, that we used for our analyses of pocket correlation. 2) file "pocketcorrel_analysis.tar.gz": once uncompressed, it contains the material necessary to conduct pocket correlation analyses on MD trajectory data. The three folders refer to three different systems, and the Jupyter Notebook ("CleanedNotebook_correlation_analyses_EGFR.ipynb") is intended for use with the data in the folders, which contain preprocessed data ("analysis" subfolder) to conduct the analysis through the Notebook and input files ("md_inputs", same files as in trajs_pocketcorrel.tar.gz) to perform the MD simulations. The conda environment with all the packages necessary to run the Jupyter Notebook can be created with "conda env create -f environment.yml". Note that the Notebook shows the analyses on the EGFR system, but can be straightforwardly adapted to the other two systems as well. The file readme.txt reports all of the above information; a file README.md is also contained inside the file pocketcorrel_analysis.tar.gz, with a short description of its content (same information as the point 2 above).