REV-ERBβ Binding Pocket Dynamics with Implications for Rational Design of Small Molecule Modulators

This data repository contains: Supplementary file 1 (.xlsx format containing information about small molecules and molecular docking) Supplementary file 2 (.xlsx format containing information about communities from network analysis) Molecular dynamics simulation movies for each simulation performed. Movies are labeled as cited in the main article and are available as individual files (e.g., Supplementary movie 1 ~ 00_Supplementary_movie_1-2V0V-A) ‘zenodo_submission_v3.zip’ folder contains the following: Figure-wise raw data and corresponding custom Python/R code to generate each figure Each folder contains subfolder for corresponding sub-figures Custom Python/R codes