Dynamics of cello-oligosaccharides on a cellulose crystal surface

Molecular dynamics (MD) simulations were performed to study the dynamics of cello-oligosaccharides on the cellulose crystal surface in the presence of water. In particular, single chains of cellobiose, cellotetrose, cellohexose as well as the octamer and the decamer of glucose were simulated separately on the (1,0,0) cellulose crystal surface. The dynamics of cello-oligosaccharides was characterized as a function of the distance from the cellulose crystal surface. When the initial location of the cello-oligosaccharides was in the vicinity of the cellulose crystal (separation distance ~ 4-5Å), they exhibited very small changes in their location as well as their configuration. The cello-oligosaccharides with initial positions far from the surface moved either towards or away from the surface, as would be expected for diffusive behavior. However, once these molecules came in contact with the cellulose crystal surface, they became effectively immobile and got adsorbed on the surface.