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Thanks to the convergence of multiple technological advances, the vision of customizing the treatment of a patient based upon their specific profile is almost a reality. In this era of “personalized medicine”, advanced and scalable computing will have a critical role to play. Scientists at Rutgers (in collaboration with researchers in London) have recently demonstrated the ability to simulate the shape of a key protein involved in HIV infection, in an individual patient and then rank the drug molecules most likely to block the activity. This required the use of some of the most sophisticated simulations on some of the most advanced computers available. However, there remain great challenges in “scaling this process” to larger machines and to a broad range of drug and protein scenarios, before existing proof-of-concept approaches can make a clinical impact.
This specific aim of this project will require the development and integration of advanced computational tools developed by the RADICAL group to support the extreme-scale execution of the drug-protein binding process. The project work will require active collaborate with distinguished scientist to enable the “scaling of the proof-of-concept”.
Popular press coverage of the details of recent advances can be found at: http://www.bbc.com/news/science-environment-26213522
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