Cellulosome Structure Determination: Combining Atomistic Simulations and Experimental Assays

Isaac Cann, University of Illinois at Urbana-Champaign

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Adopting the strategy that some bacteria employ, which takes advantage of synergistic enzymatic action in large complexes, namely cellulosomes, offers a promising approach to reduce advanced-biofuel production cost. Our group aims, employing Molecular Dynamics techniques combined with biochemical experiments, to study the detailed mechanism of cellulase complexes, in particular, cellulosomes. Using stochastic search algorithms connected to molecular dynamics tools, we aim to build the first comprehensive structure of a cellulosome. Employing GSAFold/NAMD we were already able to obtain the structure of a cellulosome scaffoldin and, using the here requested 680,000 node-hours on Blue Waters, we aim to determine the structure of the enzymatic domains of this cellulosome complex. We expect that a complete model of cellulosome's structure will shed light on the mechanism that allow these enzymatic complexes to be highly efficient. A full understanding of cellulosomes mechanism is key for the development of purpose-designed cellulosomes for biofuel industry.