SC Conference - Activity Details

Understanding Complex Biological Systems using Computation: Enzymes that Deconstruct Biomass

Michael E. Himmel  (National Renewable Energy Laboratory)
Masterworks Session
HPC in Alternative Energy Technologies
Thursday,  11:15AM - 12:00PM
Room 18A/18B/18C/18D
Lignocellulose could potentially serve as the dominant source of renewable liquid biofuels if it could be efficiently and economically depolymerized into its component sugars suitable for microbial fermentations or chemical conversions. However, even the most efficient cellulase enzymes available today are not effective enough to depolymerize cellulose at a rate and cost that can meet the needs of commercial scale biofuels production. Cellobiohydrolase I is in many ways the most dominant cellulase in the biosphere. Through a series of mechanisms yet unknown, a single cellodextrin chain is thought to be removed from the crystalline cellulose microfibers and fed into the active site tunnel of the catalytic domain were hydrolysis occurs. Given that there are few experimental methods available to probe this complex behavior at the molecular level; we are using molecular dynamics simulations to study this problem at the level of its emergent properties (a holosystem containing ~1,000,000 atoms) as well as defined system domains (subsets).
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