The BioSimGrid was organized to support research at the universities of Oxford, Southampton, Bristol, Birkbeck, Nottingham and York. Researchers are seeking to learn more about some of the most fundamental building blocks of life. According to Doug Ray, chief research officer at PNNL, collaboration with researchers at these institutions, which rank among the world leaders in biological science, positions PNNL to contribute to breakthroughs in scientific understanding that could have tremendous impact on the environment, energy, security and everyday life.
Grid technology is a distributed computing environment that allows access to extremely large files in disparate formats at far-ranging locations, which is the very description of data sets resulting from biomolecular simulations.
Molecules may be small, but the data sets resulting from computer simulations of their behavior at atom-level resolution are huge, ranging in size from gigabytes to terabytes. The extreme file sizes mean simulation data generally resides in the home laboratory where the research was conducted and, for practical purposes, remains inaccessible to other research groups.
Yet sharing simulation data for comparative analysis is a major goal of biomolecular scientists whose work aims to solve problems in such diverse fields as medicine, environment, national security and energy.
"There is an immediate scientific need for the BioSimGrid," affirmed T. P. Straatsma, lead researcher at PNNL. "It will enable molecular scientists to collaborate in a far more sophisticated way than we've been able to ever before. The ramifications of sharing terascale data are huge."
While there have been attempts to launch similar grid networks in the United States, none are currently active, Straatsma said.
The PNNL node on the BioSimGrid coincided with the lighting of a new high-speed, high-capacity fiber optic connection between PNNL's campus in Richland, Wash., and Seattle. This connection made it possible for the laboratory to accept the BioSimGrid Consortium's invitation to deploy the network infrastructure and software framework that comprise the grid.
PNNL is a DOE Office of Science laboratory that solves complex problems in energy, national security, the environment and life sciences by advancing the understanding of physics, chemistry, biology and computation. PNNL employs 4,000 staff, has a $700 million annual budget, and has been managed by Ohio-based Battelle since the lab's inception in 1965.