Dataset for "Cellulose Microfibril Interfacial Sliding to Regulate Load Transfer in Plant Primary Cell Walls through Direct or Polymer-Mediated Contact: Insights from Molecular Dynamics"

This dataset contains the input structures, LAMMPS output files, and data analysis files discussed in the manuscript titled "Cellulose Microfibril Interfacial Sliding to Regulate Load Transfer in Plant Primary Cell Walls through Direct or Polymer-Mediated Contact: Insights from Molecular Dynamics". This manuscript implemented static ReaxFF potential energy calculations in Amsterdam Modeling Suite and molecular dynamics simulations in LAMMPS to calculate cellulose microfibril (CMF) interfibrillar interfacial thermodynamic stability along different crystallographic orientations and polymer-mediated contacts and estimate the shear stress for CMF sliding under an applied load. This dataset included the input structures used for all calculations discussed in the manuscript as well as any necessary software outputs and data analysis done to produce the results in the manuscript. One should refer to the manuscript for additional details about any calculations or simulations for which the inputs/outputs/data analysis are provided here.