If scientists can control cellular functions such as
movement and development, they can cripple cells and pathogens that are causing
disease in the body.
Supported by National Institutes of Health grants,
researchers at Oak Ridge National Laboratory (ORNL), the University of
Tennessee (UT), and the UT–ORNL Joint Institute for Computational Sciences
(JICS) discovered a molecular “switch” in a receptor that controls cell
behavior using detailed molecular dynamics simulations on a computer called
Anton built by D. E. Shaw Research in New York City. To study an even larger
signaling complex surrounding the switch, the team is expanding these
simulations on the 27-petaflop, CPU–GPU machine Titan—the nation’s most
powerful supercomputer, managed by the Oak Ridge Leadership Computing Facility
at ORNL.