Over at NICS, Scott Gibson writes that XSEDE supercomputing resources are powering new discoveries in biofuels research. As described in a new paper published in Proceedings of the National Academy of Sciences, simulations have helped scientists better understand how linkers within enzymes bind to cellulose in the process of hydrolysis. The end product of hydrolysis of cellulose is glucose, which can then be fermented into ethanol or converted to transportation fuels such as gasoline, diesel, or jet fuel.
XSEDE has allowed us not only to understand what the linker is doing but it has also allowed us to see how the hydrolysis reactions occur,” said Gregg Beckham of the U.S. Department of Energy’s National Renewable Energy Laboratory (NREL). “It’s given us the insight we need to know how to engineer the binding module, study the linker in isolation, mutate amino acids in silico, and study how a chain is threaded up into the tunnel, long thought to be the rate-limiting step in the binding process.”
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