PETASCALE BIOMOLECULAR SIMULATION

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. The Resource is preparing both software and hardware to utilize the NSF-funded Blue Waters (http://www.ncsa.illinois.edu/BlueWaters/) IBM POWER7 sustained petascale computing system to be installed on campus in 2011. A simulation of 100 million atoms using NAMD (http://www.ks.uiuc.edu/Research/namd/) is specified as an acceptance test for the machine and the Resource was competitively awarded one of the first Petascale Computing Resource Allocations, which will be used to explore protein elongation in the ribosome, structural transitions in poliovirus entry, sculpting cellular membranes by BAR domains, and energy conversion by the chromatophore organelle. To support these simulations, the Resource was also competitively awarded an NIH small equipment grant that has been used to assemble a "Petascale Molecular Dynamics Data Processing System" with over 200 terabytes of storage, graphics-processor-accelerated compute servers, and a large-memory, ultra-high-resolution visualization system.