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Discovery
Converting biomass to fuels

Researchers use NSF-supported Stampede supercomputer to improve catalysts for conversion

Illustration of the T. aurantiacus LPMO (gray) with cellulose

Active site model of a critical enzyme in T. aurantiacus, a heat-loving mold.
Credit and Larger Version

June 30, 2014

[The following is Part six in a series of stories that highlight recent discoveries enabled by the Stampede supercomputer. Read parts one, two, three, four and five to find out how Stampede is making a difference through science and engineering.]

Scientists from the National Renewable Energy Laboratory (NREL) are using the National Science Foundation-supported Stampede supercomputer to improve biofuel production by determining how certain enzymes break down cellulose (plant cell walls).

In a paper published in the Proceedings of the National Academy of Sciences in January 2014, they describe a newly-discovered, naturally-occurring enzyme modeled with Stampede that could significantly speed up the process by which cellulose is decomposed. The enzyme, called lytic polysaccharide monooxygenase or LPMO, represents an important, unique discovery because of its prevalence in nature, and its potential importance to cost-effective biomass deconstruction.

Using Stampede, the researchers examined two ways that the fungal enzymes catalyze reactions. The simulations suggest that the binding of copper and oxygen by the enzymes is critical to its function. The group is also using Stampede to design chemical catalysts for high-temperature deoxygenation chemistry, which is important to convert biomass to fuels.

Said NREL Senior Engineer Gregg Beckham: "Stampede has been an absolutely essential resource for our group to examine biological and chemical catalysts important for the production of renewable transportation fuels from lignocellulosic [plant-based] biomass."

--  Aaron Dubrow, NSF 703-292-4489 adubrow@nsf.gov

Investigators
Gregg Beckham

Related Institutions/Organizations
Colorado School of Mines
University of Texas at Austin

Locations
Austin , Texas
Golden , Colorado

Related Programs
Cyber-Enabled Discovery and Innovation
Petascale Computing Resource Allocations

Related Awards
#1134872 Enabling, Enhancing, and Extending Petascale Computing for Science and Engineering
#1125235 CDI-Type II: From Simulation Data to Mechanistic Understanding: Applications to Clathrate Hydrate Nucleation Mechanisms

Years Research Conducted
2009 - 2014

Total Grants
$52,108,625

Related Agencies
National Renewable Energy Laboratory

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