From the start of the pandemic, supercomputing research has been targeting one particular protein of the coronavirus: the notorious “S” or “spike” protein, which allows the virus to pry its way into human cells and thus enables its infection of the human body. As a result, finding ways to attack or neutralize the spike protein is the cornerstone of much of the research on COVID-19 vaccines and therapeutics – but that research is complicated by the extraordinarily computationally intensive tasks of simulating the spike protein’s various forms and binding vast numbers of molecules to those forms. Now, a duo of researchers from the University of California, Berkeley, and Istanbul Technical University are using supercomputing at the Texas Advanced Computing Center (TACC) to elucidate the most minute movements of the spike protein.
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