LANL Scientists Use Supercomputer Simulations To Understand COVID-19 Variant
Sandrasegaram Gnanakaran and Bette Korber, scientists at Los Alamos National Laboratory and affiliated with the New Mexico Consortium, recently published their work titled, The SARS-CoV-2 Spike variant D614G favors an open conformational state, in Science Advances.
In this research, the scientists found that by looking at large-scale supercomputer simulations at the atomic level, they can show why the G form variant of the COVID-19 virus is more infectious. The simulations show that at the atomic level, the G form variant , unlike the other variants, has an increased ability to bind to its target host receptor in the body.
Previous to this, scientists knew that the variant, also known as D614G, was more infectious and can be neutralized by antibodies, but they did not know how. These simulations have shown the reason way. Dr. Gnanakaran states, “We found that the interactions among the basic building blocks of the Spike protein become more symmetrical in the G form, and that gives it more opportunities to bind to the receptors in the host — in us. But at the same time, that means antibodies can more easily neutralize it. In essence, the variant puts its head up to bind to the receptor, which gives antibodies the chance to attack it.”
This research involved simulating more than a million individual atoms and requiring about 24 million CPU hours of supercomputer time.
Read more about it in the SciTechDaily article: Supercomputer Simulations Reveal How Dominant COVID-19 Strain Binds to Host, Succumbs to Antibodies
See the entire publication at: “The SARS-CoV-2 Spike variant D614G favors an open conformational state” by Rachael A. Mansbach, Srirupa Chakraborty, Kien Nguyen, David C. Montefiori, Bette Korber, S. Gnanakaran, 16 April 2021, Science Advances. DOI: 10.1126/sciadv.abf3671
Above image: Supercomputer simulations at Los Alamos National Laboratory shows the dominant strain of the virus causing COVID-19. See the SciTechDaily article for the full image. Credit: Los Alamos National Laboratory
Article by Carrie Talus, NMC