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Breakthroughs Magazine

Special Report - Celebrating 40 Years of Science & Discovery

What a difference a year makes

Everyone personally knows what a difference a year can make. A few extra pounds, a career move, a gray hair or two, a new baby—the list can go on forever. At Pacific Northwest National Laboratory, add an 11.8-teraflop supercomputer and a 900 MHz nuclear magnetic resonance spectrometer, and the differences are amazing.

In 2003, the instruments became operational in the William R. Wiley Environmental Molecular Sciences Laboratory, a U.S. Department of Energy user facility at PNNL. "When you combine these unique resources with PNNL-developed software and staff expertise, you find the biggest difference. We've up-scaled our science to a level of problem solving not previously obtainable," said Theresa Windus, a PNNL senior scientist in EMSL. "These resources help bridge the gap between experiments and computations by providing greater in-depth information on large complex problems."

How big is PNNL's supercomputer? Your personal computer usually has one processor. Now imagine 2,000 processors working simultaneously on a task and you understand the dramatic increase a supercomputer makes in tackling complex problems in areas such as chemistry, biology, cloud modeling and soil remediation. Initial computations used up to only 512 of the available processors. In only one year's time, PNNL researchers harnessed the full capability of the machine with their improved and novel algorithmic and theoretical methodologies.

Similarly, PNNL's 900 MHz NMR spectrometer, the first wide-bore 900 MHz magnet made, has an increased magnetic field to provide greater resolution and detail in studying large molecular systems. "Pretend you want to study DNA, which is bound to regulatory proteins. Think of a foot-long hot dog (DNA) lying on a couple of mini-buns." suggests David Hoyt, a PNNL senior scientist in EMSL. "In the past, on lower-field magnets, you might have been able to see the hot dog or the bun but not both together. The 900 NMR provides the power to actually see the entire complex of molecules together with greater detail."

EMSL users, DOE and PNNL scientists all have benefited from the ever-increasing diversity of research being completed by the supercomputer and 900 MHz spectrometer. PNNL will continue to deliver new software, scientific expertise and enhanced technologies to use the full capability of these instruments. No doubt, it will be another year of amazing differences for PNNL.

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