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Researchers have determined the
precise chemical structure of the HIV capsid, a protein shell that protects the
virus's genetic material and is a key to its ability to infect and debilitate
the human body's defense mechanism. Detailed simulations were achieved with the
use of a supercomputer on a 64 million atom sample. The capsid has become an
attractive target for the development of new antiretroviral drugs that suppress
the HIV virus and stop the progression of AIDS.
The research paper describing these results
is the cover story of this week's journal Nature (May 30, 2013).
This discovery was enabled by a
recently-dedicated, new supercomputer called Blue Waters, one of the world's
most powerful computers. Until the arrival of petascale supercomputers, scientists
were unable to decipher in atomic-level detail the entire HIV capsid--an
assemblage of more than 1,300 identical proteins forming a cone-shaped
structure. The simulations that added the missing pieces to the puzzle were
conducted during testing of Blue Waters at the National Center for
Supercomputing Applications at the University of Illinois at Urbana-Champaign
(UIUC).
"The sustained petascale
performance of Blue Waters is precisely what enabled these talented researchers
to explore new methods combined with structural and electron microscopy data to
reliably model the chemical structure of the HIV capsid in great detail,"
said Irene Qualters, NSF program manager for Advanced Cyberinfrastructure.
"This knowledge will allow researchers to infiltrate that membrane with
HIV-fighting drugs."
UIUC Physics Professor Klaus
Schulten, his post postdoctoral researcher Juan R. Perilla, and NSF's Qualters
discussed this discovery with reporters during an embargoed, webcasted press
conference on May 28, 2013.
A video, Targeting
the HIV Virus: Researchers Use Supercomputer to Solve the Structure, tells
the story of this research.
More information is available in the
UIUC press release, Wit,
Grit and a Supercomputer Yield Chemical Structure of HIV Capsid.
The Friends of AIDS Foundation is
dedicated to enhancing the quality of life for HIV positive individuals and
empowering people to make healthy choices to prevent the spread of the HIV
virus. To learn more about The Friends of AIDS Foundation, please visit: http://www.friendsofaids.org.
TOGETHER WE REMAIN STRONG!
