In the analysis of our trajectories, we quantified key observables such as diffusion coefficients and intermolecular contacts using scripts written for python-enabled alpha versions of VMD 1.9.4 . Leveraging python libraries such as NumPy , SciPy , and matplotlib , we use Einstein's relation to quantify diffusion from the mean-squared displacement . To analyze diffusion, we leverage the long trajectories by analyzing multiple 50ns trajectory snippets to determine a diffusion distribution. In this analysis, the trajectories are aligned to the cellulose fibril to eliminate drift based on thermostat fluctuations and the initial velocities. The diffusion coefficient within an individual snippet is determined from the slope of the linear fit between mean squared displacement and time (𝐷 =