Science and engineering impact

Visualization of rabbit hemorrhagic disease virus

Simulations carried out using Blue Waters 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 PLOS Pathogens.

All-atom model of the hexameric form of the CA protein as found in cylindrical assemblies of HIV capsids in vitro. This model has been determined using the Blue Waters Early Science System, and experimental (x-ray and cryo-EM) measurements.
Read more about Blue Waters ESS results

The Type Ia supernova ignition point, which is converting large amounts of carbon-12 into heavier elements by nuclear fusion.
Read more about Blue Waters ESS results

The sustained-petaflop computing power provided by the Blue Waters project will allow scientists and engineers to make extraordinary leaps in knowledge and discovery.

Many research teams have already begun to achieve results using the Early Science System, 15% of the full Blue Waters system that was available for research use in spring 2012. Illinois biophysicist Klaus Schulten use the ESS to study the HIV protein capsid in atomic detail and reported that, "Not in our wildest dreams could we have imagined the greatness of the new...machine. We are sure Blue Waters will make science and engineering history." Read more about some of the outstanding results achieved using the Blue Waters Early Science System.

More than 30 teams with Petascale Computing Resource Allocations are preparing to use the full Blue Waters system. They will conduct petascale research aimed at gaining new insights into hurricanes and tornadoes, supernovae, the formation of galaxies, earthquakes, and more.

PRAC teams studying: Biophysics/Chemistry

Petascale quantum simulations of nano systems and biomolecules
Principal investigator(s): Jerzy Bernholc, North Carolina State University

Hierarchical molecular dynamics sampling for assessing pathways and free energies of RNA catalysis, ligand binding, and conformational change
Principal investigator(s): Thomas Cheatham, University of Utah; Darrin York, Rutgers University; Carlos Simmerling, State University of New York at Stony Brook; Adrian Roitberg, University of Florida; Ross Walker, San Diego Supercomputer Center

Computational chemistry at the petascale
Principal investigator(s): Monica Lamm, Iowa State University

Read the Access story: ...And the sky is blue

Simulating vesicle fusion on Blue Waters
Principal investigator(s): Vijay Pande, Stanford University

The computational microscope 
Principal investigator(s): Klaus Schulten, University of Illinois at Urbana-Champaign

Read about Klaus Schulten's recent results using the Blue Waters Early Science System
Read the Access stories: Virus unmasked, Getting the rabbit in the hat, and Powering new discoveries

Petascale simulations of complex biological behavior in fluctuating environments
Principal investigator(s): Ilias Tagkopoulos, University of California-Davis

Petascale multiscale simulations of biomolecular systems
Principal investigator(s): Gregory Voth, University of Chicago; Benoit Roux, University of Chicago