Computer-aided research aimed at drug discovery to combat COVID-19 is being coordinated through Stony Brook University’s Laufer Center for Physical and Quantitative Biology.
Five faculty research groups, led by Ken Dill, Dima Kozakov, Carlos Simmerling, Vageli Coutsias and Rob Rizzo in the Laufer Center at Stony Brook University, and John Van Drie, a 25-year leader of industrial Computer Aided Drug Design (CADD), are leveraging computing to learn protein shapes; to learn how those shapes change in actionable ways; and to find chemicals that inhibit or activate the viral molecules. The research could accelerate discovery of drugs to treat the coronavirus.
“A SARS-CoV-2 virus uses surface glycoprotein molecules (the spikes) to invade your cells,” said Ken Dill, Director of the Laufer Center and Distinguished Professor of Chemistry and Physics and Astronomy. “Then the virus inserts its one large RNA molecule — its blueprint for reproducing itself — into the cell. The cell copies the RNA to make the 29 different proteins the virus needs to multiply. Each protein has a unique folded shape. Knowing those shapes is a crucial first step in drug discovery.”
More information about these research efforts is available online.