MD dataset for "A protein-foldamer supramolecular synthon for self-assembled hybrid architectures"

This dataset contains input and output files for the Amber system preparation, minimized ensemble production, and microsecond molecular dynamics production for the publication "A protein-foldamer supramolecular synthon for self-assembled hybrid architectures". It contains 3 zip files: ensemble.zip: System preparation and production of an ensemble system_prep: 10 preparation steps input: Amber input files, starting topology and coordinates, NMR restraints output: output coordinates, Amber info and out files, pdb files for visualization ensemble: short production and minimization (x20), starting from the system_prep data input: Amber input file output: coordinates and topologies +/- cpptraj post-treatment, cpptraj input files, Amber info and out files, pdb files for visualization microsecond_traj.zip: Triplicated microsecond production input: Amber input file. All other input files are contained in ensemble.zip output: Coordinates and topologies +/- cpptraj post-treatment, cpptraj input files, Amber info and out files data_for_figures.zip: Processed data for plotting Figures S8 and S9 One file per panel For convenience, the left panel of Figure S8 is also provided as a parquet file (12,000,000 rows).