Stony Brook scientist earns award for humanitarian research for simulation carried out at NCSA

released 04.17.07

Carlos Simmerling of Stony Brook University in New York won top honors in the Humanitarian Impact Innovation category and $50,000 in the Itanium Solutions Alliance Innovation Contest for his research into HIV. Working on the SGI Altix system at NCSA, Simmerling and his team achieved the most extensive computer simulations ever done on HIV protease, a molecule that slices a pre-HIV protein chain into the pieces that ultimately assemble into a mature and infectious virus. The simulations modeled how the viral protease changes structure over time, revealing for the first time how it transiently opens during its function, allowing drugs to gain access to the interior and inactivate it. The results provide vital data in the effort to develop new treatments for the 40 million people currently living with AIDS. (For more about Simmerling's research, see http://access.ncsa.uiuc.edu/Stories/QuestCure/).

Simmerling, an associate professor in Stony Brook's Department of Chemistry and director of Computational Biology for Stony Brook's Institute for Chemical Biology and Drug Discovery, said using NCSA's powerful Altix system made a dramatic difference in his research. "The Altix allows us to obtain new medical advances in months, rather than in years," he said.