Communications of the ACM
Stanford and Google Team p to Simulate Key Drug Receptor
Researchers at Stanford University and Google have led a first-of-its-kind atom-level simulation of a cell's G protein-coupled receptor.
Credit: Primeur Weekly Magazine
Researchers at Stanford University and Google have led a first-of-its-kind atom-level simulation of a cell's G protein-coupled receptor (GPCR) that could help improve drug design and lead to specialized scientific projects on cloud computer systems.
The project was the first to be completed using Google Exacycle's cloud computing platform, which lets scientists use Google servers during low network demand times to run big data queries.
The team simulated a GPCR called beta 2 adrenergic receptor site transforming between its two base configurations. Approximately 40 percent of all medications act on GPCRs, and knowing exact atom locations is critical for drug development.
In the past, maps of atoms and other receptors have been generated using X-ray crystallography, but the technique can only visualize a molecule in its resting state and intermediate forms could be medically significant. "The computational burden of a model that is faithful to atomic details is very high," says Stanford professor Vijay Pande. "A very fast computer processor can compute a billionth of a second of this reaction in one computer day."
Using Google's Exacycle cloud computing system, the team leveraged a distributed network of computers to process data in parallel.
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