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 simulation techniques also aid in the interpretation of electron tomography volumetric structural data from maize cell walls, where pretreatment with dilute acid or ammonia reveals microfibril geometry.

Understanding cellulose through molecular simulation and electron tomography

245th National Meeting (2013)

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