12-13: Molecular Mechanics Simulations of Cellulose Microfibrils

Monday, May 4, 2009
InterContinental Ballroom (InterContinental San Francisco Hotel)
James F. Matthews , Biosciences Center, National Renewable Energy Laboratory, Golden, CO
John W. Brady , Department of Food Science, Cornell University, Ithaca, NY
Michael E. Himmel , Chemical and Biosciences Center, National Renewable Energy Laboratory, Golden, CO
Michael F. Crowley , Chemical and Biosciences Center, National Renewable Energy Laboratory, Golden, CO
Crystalline cellulose is the most recalcitrant component of fermentable biomass. The structure and shape of microcrystalline cellulose fibrils have been studied with molecular mechanics simulations. These studies provide insight into features of the substrate which may be more accessible to enzymatic hydrolysis, and provide a basis for further studies of cellulase-cellulose interactions. Differences in crystal packing and crystal shapes as they relate to biological samples will be described.