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PMF profiles for each pulling scenario. The “Savitzky–Golay filter” method is adopted to draw a smooth curve by fitting a cubic function for every 100 raw data points. The VMD snapshots show the corresponding pulling situations. (a,b) are PMF profiles for chitin model pulling along inter-chain and inter-sheet directions respectively; (c,d) are PMF profiles for 85% chitosan model pulling along inter-chain and inter-sheet directions, respectively.
