August 10, 2006
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Simulating HIV-1 Protease at its Most Vulnerable Instant
Computational tools increase researchers’ odds of finding the best targets
Carlos Simmerling, Ph.D., and Roberto Gomperts, Ph.D.
In the race to fight AIDS, researchers have long worked to view the moments at which critical components of the HIV virus are most vulnerable to new drugs. Due to its central role in processing viral polypeptide precursors, HIV-1 protease (HIV-PR), a molecule that slices the pre-HIV protein chain into pieces that ultimately evolve into a mature virus, continues to be one of the primary targets of anti-AIDS drug discovery. Therefore, a greater understanding of the mechanistic events associated with binding of HIV-PR substrates and inhibitors is critical for the design of more potent inhibitors of the enzyme. By modeling how HIV protease works across time, researchers hope to determine how best to target it with medicines that could stop the molecule from doing its job, and thus prevent the HIV virus from developing altogether.
For the complete article, see http://www.scientificcomputing.com/ShowPR.aspx?PUBCODE=030&ACCT=3000000100&ISSUE=0607&RELTYPE=FE&PRODCODE=00000000&PRODLETT=N
Posted by rab5 at 04:53 PM
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