Chemist undertakes 3-D Simulations of Coronavirus Spike Proteins

In the fight against COVID-19, researchers, chemists are striving to understand the nature of the virus behind the disease. In one such pursuit, computational chemist Mahmoud Moradi, will develop 3-D simulations of the molecular arrangement of coronavirus spike glycoproteins. This will enable better understanding of how the virus binds to human cells.

The understanding is important to map how protein undergoes conformational change to bind to host cell receptors. This is critical for the development of coronavirus vaccines and therapeutics. For such purpose, simulations are especially important for the framework of drug design. This requires dynamic, three-dimensional visualizations of cell behavior and structure, rather than a static visualization.

Like other viruses, understanding viral entry is a crucial step in the coronavirus infection, stated the assistant professor at J. William Fulbright College of Arts and Sciences. For coronavirus, the spike glycoproteins liaise entry into the human cell. Both SARS- CoV, the cause of SARS 2002- 2003, and SARS- CoV-2, the cause of COVID-19, possess spike proteins that fasten to the same receptor in human cells.

Simulation Objective receives resources from Industry, Government Consortium

Meanwhile, Moradi’s work is a part of the COVID-19 High Performance Computing Consortium. The consortium is a collaboration of industry, government, and academic partners focused on computing for COVID- 19 research. These are U.S. Department of Energy, White House Office of Science and Technology, and IBM. The consortium offers free computing time and resources on some of the most powerful supercomputers in the world.

To carry out simulation. Moradi has received access to Frontera – supercomputer sponsored by the National Science Foundation – housed at the University of Texas, Austin. Also, Frontera is the largest supercomputer at any university campus.

Author: Rohit Bhisey

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