The scientists who tested the first parts of the model took the first step. As part of the studies, the code on the Frontera supercomputer at the Texas Center for Advanced Computing (TACC) was optimized. The information from the model could help researchers produce new drugs and vaccines to combat coronavirus.

Professor Rommie Amaro of the University of San Diego is leading the work being carried out to create the first full atomic model of coronavirus. “If we have a good model of how the outside of the particle looks and behaves, we'll get a good view of the different components involved in molecular recognition,” Amaro said.

Molecular recognition involves how the virus interacts with ACE2 receptors and other targets within the host cell membrane. “We're trying to combine data at different resolutions into a single compatible model that can be simulated at leadership-level facilities like Frontera,” Amaro said.

Supercomputer support to fight coronavirus:

Amaro's study of coronavirus was published in the scientific journal ACS Central Science in February 2020. The biochemistry professor's work is based on all atom simulations of the flu virus. Amaro said they used the Blue Waters supercomputer, Frontera's predecessor, for the flu. However, the study with coronavirus is progressing much faster.

Blue Waters is known as the Petabyte-level computer at the University of Illinois ' National Center for supercomputer applications. The simulations in question are expected to provide new information about the different parts of the coronavirus that are required for infectivity. If these different characteristics are understood, scientists will have an increased chance of producing new drugs.


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