Argonne scientists use supercomputer to test cellulosic enzymes

In Illinois, scientists working at the Argonne Leadership Computing Facility are looking to nature’s catalysts, enzymes, for inspiration in their quest to find a more effective means of converting biomass into renewable fuel. The research is aimed at inedible plant materials that contain cellulose (such as wood chips and switchgrass), which can be broken down into sugars and then converted into biofuels. It is a challenging process to commercialize because plant cell walls are tough and recalcitrant, meaning they naturally resist being broken down into sugars. This obstacle has made it difficult to produce biofuels at a cost and pace that can compete with petroleum-based transportation fuels.

To address this issue, the research team from the National Renewable Energy Laboratory in Colorado is using Mira, the ALCF’s 10-petaflops supercomputer, to conduct large-scale simulations of the physical behavior of cellulase enzymes. Naturally produced by some fungi and bacteria, these particular enzymes are being modeled because they effectively trigger the chemical changes necessary to degrade hardy plant materials into life-sustaining sugars.