The analysis of our trajectories was enabled by scripts written through python-enabled version of VMD 1.9.4a58. We quantify the diffusion coefficients of different components in the cell wall microenvironment, intermolecular contacts between cell wall polymers and cationic species, and radial distribution frequency (RDF) for the aforementioned intermolecular contacts. The analysis scripts are available via Zenodo () , and use the NumPy, SciPy 65 and matplotlib 66 libraries to facilitate analysis. The first 50 ns of the 1000 ns trajectory data have been disregarded for each analysis, to account for systems re-equilibrating upon acetylation. The trajectory frames are analyzed and saved every 0.2 ps during the analysis process.