ELUCIDATION OF CELLULOSE–HEMIOCELLULOSE INTERACTIONS AND THE WATER ROLE ON SECONDARY PLANT CELL WALL

The plant cell wall is the principal source of wood protection against mechanical stress and high-energy electromagnetic waves. Cellulose, hemicellulose, lignin, and water are the main fillers of this cellular shielding.1 These molecules are interconnected by covalent and non-covalent interactions, playing different structural roles.2,3 Besides these polymers, water seems to play a substantial role in the properties of wood since this living and dried biomaterial shows distinctive elastic and plastic deformation strengths. The water never returns to the same living softwood-occupied place after a re-hydration, the mannans improve mobility, and the 2-fold xylans become closer to the cellulose.4 The bacterial cellulose improves the stress strength when hydrated too.5 However, the interactions among these components and their implications on the mechanical properties of this material are still not fully understood.6,7 Experimental methods show restrictions to exploring the composition interactions since they can lack a limit of detection to evaluate some molecular interactions or are disturbed by methodological limitations.8 Hence, the molecular dynamics approach helps to study the relationship between molecular interaction and the properties of this biomaterial by computational simulation. In this way, this work aims to model hemicellulose and cellulose microfibrils of plant cell wall hydrated ensembles for softwood and hardwood systems applying molecular dynamics. We use the VMD and Cellulose-Builder to build the system, NAMD to run the molecular dynamic simulations, and VMD to analyze the molecular interactions on these biomaterials.