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More than just a pretty picture

These days, Argonne researchers generate trillions of separate data points as they research everything from supernovas to protein structures.  In order to make sense of their findings, Argonne's scientists need to be able to graphically interpret their labyrinthine mathematical results.   Because even today's most powerful computers are heavily taxed by the process of turning huge quantities of data into understandable images, Argonne's computer scientists are exploring a technique called software-based parallel volume rendering that would speed up visualization.

Volume rendering is a technique that can be used to make sense of the vast number of tiny points of data collected from an X-ray, MRI, or a researcher’s simulation.  In order to more efficiently translate the pure data into detailed images, the computer must first divide the data among its many processing cores so that they can all work at once, a technique known as parallel computing.

Usually, the supercomputer’s work stops once the data has been gathered, and the data is sent to a set of graphics processors (GPUs), which create the final visualizations. 

Argonne researchers wanted to know if they could improve performance by skipping the transfer to the GPUs and instead create the visualizations right there on the supercomputer. They tested the technique on a set of astrophysics data and found that they could indeed increase the efficiency of the operation.

Protein puzzlers solve thousandth structure

For nearly a decade, researchers at the Midwest Center for Structural Genomics (MCSG), an international consortium based at Argonne, have been patiently cracking the genetic code of important proteins. Using X-ray crystallography performed at the laboratory’s Advanced Photon Source (APS), the Western Hemisphere's most powerful source of X-rays for research, scientists sketch an image of a protein’s atomic structure—laying the groundwork for new medical breakthroughs and treatments discovered by scientists all around the world.

On July 17, the MCSG deposited their 1,000th protein structure into the Protein Data Bank – a collection of known protein structures discovered by scientists all over the world.  The MCSG has contributed more structures to the Protein Data Bank than any other institution in the world.  In addition, many other institutions, organizations and corporations come to the APS to do protein research.  In total, researchers at the APS have contributed over 7,000 structures to the Protein Data Bank.

Founded in 2000, the MCSG works to discover how microbes interact with humans and the environment. It has identified potential new drug targets for anthrax bacteria and shed light on other pathogenic bacteria, including meningitis, salmonella, cholera and staph.  After the H1N1 avian flu virus was identified in 2003, the MCSG raced to characterize one of its key proteins, a structure they nicknamed the “dragon” protein for its resemblance to a dragon’s head.

"These protein studies provide important clues to the mysteries of human and environmental health by imaging the molecules that control and regulate it," said MCSG director Andrzej Joachimiak. "By visualizing the proteins, scientists are able to puzzle out the atomic details of how the biomolecule performs its task.”

Follow Argonne on Twitter at http://twitter.com/argonne.

For more information, please contact Jared Sagoff (630/252-5549 or jsagoff@anl.gov) at Argonne.

Resources

Angular momentum of a core-collapse supernova at one time-step in a simulation
Argonne's scientists are working on more efficient techniques to allow computer visualizations of extremely complex phenomena, like this rendering of a supernova. Generated by Argonne and the University of California at Davis, this image shows the angular momentum at one time step of a simulation of a core-collapse supernova. Data from North Carolina State University and Oak Ridge National Laboratory. (Download hi-rez image.)

Argonne's Midwest Center for Structural Genomics recently deposited their 1,000th protein structure into the Protein Data Bank
Argonne's Midwest Center for Structural Genomics recently deposited their thousandth protein structure—more than any other organization—into the Protein Data Bank. (Download hi-rez image.)

Follow Argonne on Twitter at http://twitter.com/argonne.

For more information, please contact Jared Sagoff (630/252-5549 or jsagoff@anl.gov) at Argonne.

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