Molecular dynamics simulations data of manuscript Uncoupling of the Allosteric Signalling Network in the β1-adrenergic receptor by a Negative Allosteric Modulator

Contents - `trajectories/`: GROMACS molecular dynamics simulation inputs, outputs, logs, and trajectory files. - `microswitch/`: microswitch distance data in Parquet format. - `rmsd_dataframes/`: RMSD analysis dataframes. - `interactions_iso/`: interaction analysis data for isoprenaline. - `interactions_residue130/`: interaction analysis data for residue 130. - `interactions_as408/`: interaction analysis data for AS408. Notes Trajectory folders contain the original CHARMM-GUI/GROMACS file structure. All trajectory files in this archive contain every 10th frame from the original simulations to decrease the archive size. Parquet files can be opened with tools such as `pandas` and `pyarrow`.