Supercomputing and COVID-19

You might think that computers and the COVID-19 virus have very little to do with one another. However, there are several things that have happened in the computing industry as a result of COVID-19. The first was the massive increase in working from home, which caused an unexpected spike in the amount of video streaming traffic on the internet. The second was in the supercomputing industry.

The largest supercomputers in the world, usually used by government agencies for defense and energy research, have been repurposed for medical research. The Summit Supercomputer at Oak Ridge National Lab had a primary purpose of designing next generation batteries, nuclear power reactors and nuclear weapons systems; it has been completed retooled in the last weeks to search for drug treatments.

How exactly does a supercomputer search for drugs that can help fight viral infections? It is a very interesting science. Every virus has a unique chemical shape, as does every drug. Through a history of clinical trials and laboratory testing, scientists now know how to determine if drugs will help to treat viruses by looking at how the “shapes” of the chemical in the drug and virus fit together. It’s like trying to put together a trillion-piece puzzle. 

As it turns out, drugs that fit tight to the surface of the virus close the virus off from the body and cause it to die from lack of interaction. They also block the virus from causing symptoms in the carrier. Since we have a very large database of the chemical compounds in every manufactured drug and have the chemical profile of the virus, it is just a matter of finding the compounds that will be effective in sealing off the virus.

To find these compounds requires a very deep search through millions of drugs that can be combined in more than several trillion possible combinations to react with the virus in different ways. These computational reactions require an extreme amount of computing power, and most molecular biologists do not have access to the necessary computing power to simulate models of this size. They normally run these models over the course of several months to come up with a weighted list of possible treatments. They then have to manually test these compounds in a lab before coming to a useful conclusion. The process of drug matching and design for each new disease is normally a year or more.

Summit is not the only supercomputer being used to research drug treatments for COVID-19. In fact, if the virus is under control before November, I expect there will be a large number of research papers presented at the conference based around COVID-19 research. The US has opened 30 supercomputers, or at least portions of them, to global researchers for use in finding a treatment for COVID-19. Europe, Russia, China and Japan are all doing the same.

If you want to know more about supercomputing and drug research, just hit Google and you will find countless articles on supercomputers by IBM, HPE, Hitachi, Dell, Atos and Penguin Computing, to name a few, being utilized for drug research. If only the power of quantum computing were ready for real computational chemistry and biology research, we might have a cure already.

Stay safe and use the time away from friends and work to learn something new. I highly recommend picking up a programming language. Python is fairly easy to learn and there are a lot of free tutorials for all ages. 

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