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U.S./China Team Determines Structure of Virus with Blue Waters

NSCA reports that simulations carried out using the Blue Waters petascale supercomputer have determined the structure of the rabbit hemorrhagic disease virus (RHDV), which causes a highly infectious and often fatal illness in domestic and wild rabbits. This research, carried out collaboratively by researchers at the University of Illinois, the University of California-San Diego and several Chinese research institutions, has been published in the PLOS Pathogens journal.

The structure of the capsid of RHDV could only be achieved through a 9,891,665-atom NAMD simulation,” said University of Illinois biophysicist Klaus Schulten, a co-author of the published study. “The computational strategy adopted would have been inconceivable before the advent of Blue Waters due to the needed large simulation size. This study demonstrates clearly that Blue Waters is a research instrument for mainstream life science!”

Schulten received a Petascale Computing Resource Allocation from the National Science Foundation that enabled his research team to prepare NAMD for extreme-scale supercomputers and to tap into the computing and data power of Blue Waters. His group is currently using Blue Waters to conduct a 24 million-atom simulation of a photosynthetic membrane that harvests sunlight and a 65 million-atom simulation of another capsid, this time the protein capsule that encases HIV. Read the Full Story.

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