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 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'