6-10: Understanding cellulose disorder through molecular simulation

High-resolution cellulose crystal structures have been determined from diffraction experiments using large diameter microfibrils as the sample material. However, cellulose microfibrils in plants are much smaller in diameter, and are more difficult to directly examine experimentally. Molecular dynamics simulation combined with quantum chemical calculations can help to elucidate the structure and dynamics of small diameter cellulose microfibrils. These simulations provide insight into structural features of cellulose disorder, including the iterpretation of "amorphous" NMR spectral features.