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Docking parameter files as well as the pdbqt files, containing all 50 docking poses for each ligand, are stored at RMSD and Hydrogen Bond Calculation The root-mean square deviation (RMSD) of GSH over the trajectory was computed using the open-source, community-developed PLUMED library version 2.6 [80, 81] together with the Python package MDAnalysis [82, 83]