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.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 Python codes were written Spyder IDE with following version: * Spyder version: 5.3.3 (conda) * Python version: 3.9.12 64-bit * Qt version: 5.15.2 * PyQt5 version: 5.15.7 * Operating System: Linux 3.10.0-1160.80.1.el7.x86_64 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. Main figure and supplementary figure panels