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Stanford and Google team up to simulate key drug receptor
Date:12/20/2013

Roughly 40 percent of all medications act on cells' G protein-coupled receptors (GPCRs). One of these receptors, beta 2 adrenergic receptor site (B2AR), naturally transforms between two base configurations; knowing the precise location of each of approximately 4,000 atoms is crucial for ensuring a snug fit between it and the drug.

Now, researchers at Stanford and Google have conducted an unprecedented, atom-scale simulation of the receptor site's transformation, a feat that could have significant impact on drug design.

This is the first scientific project to be completed using Google Exacycle's cloud computing platform, which allows scientists to crunch big data on Google's servers during periods of low network demand.

The study was published online in Nature Chemistry on Dec. 15.

As a type of GPCR, the B2AR is a molecule that sits within the membrane of most cells. Various molecules in the body interact with the receptor's exterior, like two hands shaking, to trigger an action inside the cell.

"GPCRs are the gateway between the outside of the cell and the inside," said co-author Vijay Pande, a professor of chemistry and, by courtesy, of structural biology and computer science at Stanford. "They're so important for biology, and they're a natural, existing signaling pathway for drugs to tap into."

Roughly half of all known drugs including pharmaceuticals as well as natural molecules such as caffeine target some GPCR, and many new medications are being designed with these receptor sites in mind. The 2012 Nobel Prize in Chemistry was co-awarded to Brian Kobilka, a professor at the Stanford University School of Medicine, for his role in discovering and understanding GPCRs.

Traditionally, maps that detail each atom of GPCR, and other receptors, are created through a technique called X-ray crystallography. The technique is industry standard, but it can only visualize a molecule in its resting st
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Contact: Bjorn Carey
bccarey@stanford.edu
650-725-1944
Stanford University
Source:Eurekalert

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