Simulations of the Structure of Cellulose

Cellulose is the homopolymer of (1 {yields} 4)-{beta}-D-glucose. The chemical composition of this polymer is simple, but understanding the conformation and packing of cellulose molecules is challenging. This chapter describes the structure of cellulose from the perspective of molecular mechanics simulations, including conformational analysis of cellobiose and simulations of hydrated cellulose I{beta} with CSFF and GLYCAM06, two sets of force field parameters developed specifically for carbohydrates. Many important features observed in these simulations are sensitive to differences in force field parameters, giving rise to dramatically different structures. The structures and properties of non-naturally occurring cellulose allomorphs (II, III, and IV) are also discussed.