The goal is to produce large-scale, first-principle simulations of ionhydration andphosphoryl transfer signaling reactions--two fundamental processes thatoccur, respectively, in the environment and in the human body, but arelittle understood.
The processes themselves are not similar, however, and normally theywould not be discussed in the same conference let alone the samepresentation, yet they do share one thing in common: scale.
"This is as big as it gets in modeling," says John Weare, with500-plus atoms to be scrutinized in any one simulation. By contrast,projects undertaken a few years ago may have modeled 20 or 30 atoms ina simulation.
Advancements in computational capabilities have made suchmonumental tasks possible. The central idea, Weare continues, is that"real life is large" and thesemultiscale projects illustrate "what we can do now that we couldn't dobefore."
In addition to simulating complex behaviors with "many manyparticles," Weare's team devotes about 40 percent of its efforts todeveloping algorithms and code to be implemented on a new generation ofhigh-performance machines and architecture that is still on thehorizon.
"There's a new wind blowing in science," Weare reports. "Newequipment means new solutions are possible--we can get computers tosolve really hard chemical problems, and that's changed how we approachtheory. It's a different paradigm."
University of California, San Diego researcher John Weare will bepresenting his results at 1:30 p.m., Tuesday, Aug. 30. Weare conductedhis research as a user of the Environmental Molecular SciencesLaboratory of Pacific Northwest National Laboratory.
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