Posts Tagged ‘QSAR’

Have a nap and let your computer cure cancer

// October 18th, 2010 // 2 Comments » // Drugs, How Things Work, Recent Research, Science Communication

computer doing science

Image by John Watson

While waiting for inspiration to strike a solid introduction into my head, my computer screen went blank. Good ol’ MacBook conserving energy! But letting your computer go idle doesn’t mean you have to waste its processing power. Why not cure cancer with grid computing?

It’s a kind of parallel computing, which breaks up complex problems into smaller calculations and then solves them at the same time. Instead of one processor working on one calculation a time, a group of processors work on different calculations together. Dual-core computers is one way to do it. Grid computing is another.

Grid computing is like a massive virtual computer whose processors are computers linked by a central software.

World Community Grid is one group which utilises the personal computers of over half a million volunteers around the globe. Their software switches on when the computer is idle and runs virtual experiments, calculating and number crunching its way through chemical simulations. They provide this public grid to humanitarian research projects.

Childhood cancer
One of the projects they are running is helping to solve childhood cancer by finding potential new drugs for neuroblastoma, one of the most common solid tumors in children. In some people the tumors do not respond well to chemotherapy. This research is hoping to turn this around by targeting three proteins which are important to the cancer’s survival. Knock out those proteins and the cancer will in turn be knocked out by chemo.

Good plan, but how to knock out the proteins? That’s where the grid comes in.

There are three million potential drug candidates who MIGHT bind to one of the proteins and knock them out. Of course, that’s a lot of laboratory time right there. A computer would be better, but to run these nine million virtual experiments would take 8000 years. By working with the public grid they expect the project to be finished in just two years. Possibly less.

That’s a big saving on time and grant money. It’s rational based drug design (which I blogged about here) taken to a crowd sourcing extreme. They are trying a similar thing to discover dengue fever drugs.

Carbon Nanotubes

Image by Mstroeck

Clean Water
Drug design isn’t the only industry using the World Community Grid. Last month universities in Australia and China announced they are running simulations through the grid to find out how to filter water using nanotubes.

Nanotubes are small tubes that only water molecules can fit through. Not bacteria, not even viruses. It’s a great way to get rid of water dwelling nasties and desalinate sea water. But with such small pores you would expect the pressure and energy needed to force water through the filter to be incredible. And incredibly expensive. But in 2005 experiments showed that actually the water flowed pretty fast through the filters.

Why? Possibly the water molecules touching the nanotubes act more like ice and reduce friction. But who knows? To find out exactly what’s happening they’re running realistic simulations using the grid. The outcome could lead to huge improvements in water availability, potentially saving millions of lives a year in the developing world.

Like the idea of grid computing? Sign up to the World Community Grid here, and let your down time make a difference.






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