Entries filed under “HPC”

Researchers are using TACC supercomputers to target a small group of molecules for therapeutic use, saving significant time and money. As described in the February 2012 edition of the Journal of Structural Biology, the process uses information from electron microscopy and knowledge about drug binding to create 3D models and to simulate the interactions of drug molecules with the target site.

More and more, they’re moving into the computational drug screening arena, and more and more it’s teams of people working together,” said Chandrajit Bajaj, professor of computer science at The University of Texas at Austin. “The biophysicist, the biochemist and the synthetic chemist are sitting together with the computational expert, and they say it’s giving them clues as to what they should be doing next.”

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In an effort to measure the size of the universe, researchers are using the Jaguar supercomputer at ORNL to simulate the explosions of white dwarf star supernova.

The physics of supernova explosions is something astrophysicists have been trying to figure out for about 50 years now,” said Stan Woosley, principal investigator of an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) project and professor of astrophysics at the University of California–Santa Cruz. “It is an interesting physics problem in turbulent combustion, but it is also important because—as the 2011 Nobel Prize attested—Type Ia supernovae can be used to show that the expansion of the universe is accelerating.” This is because the supernovas function as “standard candles,” brilliant lights of known properties usable as measuring tools because their distance can be inferred by how bright they appear.

Because of the size of the computational runs, the studies are decoupled and done in three successive stages—ignition, explosion, and supernova. The multiyear project was allocated 50 million computing hours on Jaguar in 2011 and 47 million in 2012 through the INCITE program, which is jointly managed by the US Department of Energy’s Leadership Computing Facilities at Argonne and Oak Ridge National Laboratories. Read the Full Story.