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Press cutting: Quest for healing

20 October 2006

Large-scale computer simulations performed using the National Grid Service are revealing how the human immunodeficiency virus evades the action of drugs.

The simulations involve modelling how 30,000 atoms and surrounding water molecules move relative to each other. …

The virus resists the drug by mutating to produce a variant of the enzyme that the drug no longer blocks. …

Kashif Sadiq [UCL Chemistry] has thrown light on the matter by comparing computer simulations using enzymes from normal and mutant viruses. …

Each simulation takes 24 hours to run, using 32 processors, and Sadiq has performed 60 of them. …

"The NGS has enabled me to submit a whole load of jobs and then just look at them from time to time. I get an e-mail back when they are done," he says.

The simulations have revealed subtle differences in the interaction between the drug molecule and the normal and mutant enzymes. …

"The frequency of conformations changes - it is a subtle difference. The mutations seem to be leading in the direction of pushing the drug out of the active site, although we have not observed that yet," Sadiq says. "With a better understanding of how the enzyme adapts to the drug, there is a good chance we can design a better drug."

Judy Redfearn, 'Times Higher Education Supplement'