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By Gary Stiehr, June 8, 2009 11:29 pm

Here is another great example of how an HPC site can function as a versatile resource for a wide variety of problem domains.  A priority queue was setup on TACC’s Ranger cluster to provide 2,000 to 3,000 processors for two weeks to allow a team to assess the way in which the underlying structure of the Swine Flue virus (H1N1A) has or could mutate and lead to drug resistance.  With this data, “they believe it will be possible to intelligently design a drug or vaccine that can’t be resisted.”

This still from a Quicktime movie represents a view of the drug buried in the binding pocket of the A/H1N1 neuraminidase protein. The animation also shows a 3D surface view of a neuraminidase protein and footage from the actual drug binding simulation.

From the article cited below:

Supercomputers routinely assist in emergency weather forecasting, earthquake predictions, and epidemiological research. Now, says Schulten, they are proving their usefulness in biomedical crises.

“It’s a historic moment,” he said. “For the first time these supercomputers are being used for emergency situations that require a close look with a computational tool in order to shape our strategy.”

Find more details at Inside the Swine Flu Virus (found via this HPCwire article).

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By Gary Stiehr, January 26, 2009 11:09 pm

First-principle simulations have been used to directly determine the miscibility of helium (gold balls) in dense metallic hydrogen (white balls) under the extreme conditions that are present in the interiors of the Jovian planets. Illustration by Kwei-Yu Chu

Physicists at Lawrence Livermore National Laboratory and the University of Illinois at Urbana-Champaign have done First-Principles Molecular Dynamics (FPMD) simulations on LLNL’s high performance computing systems to “determine the equation of state of the hydrogen-helium system at extremely high temperatures (4,000-10,000 degrees Kelvin), similar to what would be found in the interior of Saturn and Jupiter.”   Read more here.