Dataset for the Manuscript: Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut (in revision)

This dataset provides the classical and QM/MM MD simulation trajectory data to the manuscript: <strong>Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut</strong> The data set contains classical MD simulations of AM0627 with three substrate peptides P1, P2, P9, and BT4244 with glycopeptides, as well as QM/MM metadynamics simulations for our manuscript. PDB files for Figures 4,5 and Figure S5-8,10 are also included.