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

This data repository contains: 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 ~ 01_Supplementary_movie_1-2V0V-A) ‘zenodo_submission_v2.zip’ folder contains the following: Figure-wise raw data and corresponding custom Python code to generate each figure Each folder contains subfolder for corresponding sub-figures Custom Python codes Trajectory files (.xtc, .cms) for each molecular dynamics simulation performed Each folder is supplemented with a corresponding README document describing the use of trajectory to generate data.