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Fastest supercomputer in the world identified chemicals that could possibly combat the coronavirus

Summit-Supercomputer

With the continuous rise of technology, supercomputers are now being used to find vaccines against dreaded diseases like the current pandemic COVID-19.

Researchers at the Department of Energy’s Oak Ridge National Laboratory used the world’s most powerful computer today, Summit, to identify chemicals which can potentially hinder viruses from infecting host cells.

Summit is a supercomputer built by IBM. It has an impressive power of 148.6 petaflops, which means it has a computing speed of approximately 200 quadrillion per second, beating the fastest laptop today by 1 million times.

Micholas Smith, one of the researchers, built a prototype of the coronavirus’ spike protein which was called the S-protein. Simulations were performed for over 8,000 compounds to identify which would most likely bind with the viral S-protein, making them unable to attach to human host receptors thus preventing the linkage to other cells which can effectively contain the infection process.

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Chemicals-vaccine-coronavirus-COVID-19
Credit: Micholas Smith/Oak Ridge National Laboratory, U.S. Dept. of Energy

The compound (shown in gray), can bind to the viral Spike protein (shown in cyan), to prevent it from linking to the host cells (shown in purple).

Of over 8,000 compounds, the team was able to find 77 small-molecule compounds which they ranked according to value. They also highlighted seven of the top ranked compounds which were used prior in multiple studies and which are currently available to have high potential for future medicinal use. The results were published in the journal ChemRxiv.

With the release of a new highly accurate S-protein, the team projects to have another run of the computational study. Although there may be changes in the ranking of the most valuable compounds, the researchers emphasized the importance of testing the 77 compounds which were initially identified to be of most use.

In an interview with Jeremy Smith, he said that Summit was essential in obtaining the outcome they needed. He clarified that they did not find a cure or treatment but rather bits of relevant data that can be used for future research plus a defined structure to which others may base on to finally uncover a medication that would end the spread of the disease.

According to the World Health Organization (WHO), the COVID-19 is within the large family of Coronaviruses (CoV), from which the Severe Acute Respiratory Syndrome (SARS-CoV) and Middle East Respiratory Syndrome (MERS-CoV) also originated from.

Source: Oak Ridge National Laboratory

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