Residue Interaction Network Reveals Allosteric Pathways Linking Orthosteric and Intracellular Sites in Class A GPCRs

This repository provides the data, analysis scripts, and results for studying residue interaction networks in 15 Class A G protein-coupled receptor (GPCR) molecular dynamics simulations. The workflow uses AlloViz, GetContacts, and NetworkX to construct residue interaction networks and identifies communication pathways between the orthosteric and intracellular binding site. Included are the molecular dynamics trajectories and protein structures, intermediate files generated during the GetContacts calculations, precomputed shortest-path data, and the script required to reproduce the results presented in the associated publication. The output of the script generates the residue interaction networks, a comparative heatmap, the shortest-path analyses, and the PyMOL session files for structural visualization.