Unlike, diffusion calculation where the trajectory is unwrapped prior to analysis, the system is wrapped using the fastpbc wrap command available within self-compiled VMD 1.9.4a58. We utilize a smooth cutoff using the switching function (Eq. 6) around 5 Å to evaluate contacts between heavy atoms, with closer contacts being weighted more heavily than distant ones, which has been used in prior research to analyze intermolecular contacts in plant cell walls and related biopolymers (Fig. ) Intermolecular pairwise interactions between cell wall polymers and ions, are evaluated using a KDtree within SciPy 65 rather than the VMD built-in to account for contacts across the periodic boundaries of the molecular simulation system, analogous to prior analysis for the unacetylated system. 11