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Speeding Biomass to Ethanol

In DOE-supported research to improve the conversion of abundant and renewable biomass such as waste wood chips into climate-friendly ethanol, scientists have carried out large molecular dynamics simulations on SDSC supercomputers to explore the interaction of the cellulase enzyme with crystalline cellulose. The simulations-involving SDSC's Ross Walker and scientists at the DOE National Renewable Energy Laboratory, The Scripps Research Institute, Cornell, and Penn State-are critical to designing more efficient enzymes. In modeling the smaller binding complex (blue), they discovered an interactive "induced-fit" mechanism by which it identifies and changes shape to bind to a broken cellulose strand.

Image Courtesy of: J. Matthews, Cornell.
Source: San Diego Supercomputer Center, UC San Diego

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