Researchers have used IBM's Blue Gene supercomputer to build a model of how a drug inhibits a target enzyme known to spur the spread of cancer.
The potential drug is a nanoparticle that forms a cage enclosing a single atom of a heavy metal called gadolinium. The supercomputer enabled the team to examine the quantum mechanics of the interaction and capture the effects of the heavy metal ion on the nanoparticle and the enzyme. The researchers were able to identify the exact location where one of the enzymes sticks to the nanoparticle, and were able to identify a previously unknown spot outside the enzyme's active site, which could lead to the development of future anticancer drugs that cause fewer side effects.
The study shows that modeling could provide drug designers with more insight into what is happening in their test tubes. Still, the ultimate goal for many researchers is to model entire biological systems in silico, which will require a better understanding of the physics of biology and increases in processing power.
"This is going to be important for drug discovery in the future and will require supercomputing to do well," says the Massachusetts Institute of Technology's Bruce Tidor.
From Technology Review
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