Sunday 03 February 2008
The combined supercomputing power of the UK and US â€œnational computing gridsâ€ has enabled scientists at University College London to simulate the efficacy of a drug in blocking a key protein used by the lethal HIV virus. The method could one day be used to tailor personal drug treatments, for example for HIV patients developing resistance to their drugs.
The study, published online in the Journal of the American Chemical Society on the 29th of January, ran a large number of simulations to predict how strongly the drug saquinavir would bind to three resistant mutants of HIV-1 protease and wild type protease, one of the proteins produced by the virus to propagate itself. Saquinavir, a known inhibitor of HIV-1 protease, blocks the maturation step of the HIV life cycle. The study, by Professor Peter Coveney and colleagues at the UCL Department of Chemistry, involved a sequence of simulation steps, performed across several supercomputers on the UKâ€™s National Grid Service (NGS) and the US TeraGrid, which took two weeks and used computational power roughly equivalent to that needed to perform a long-range weather forecast.
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