AI-Driven Simulations Provide Insights into How Ligands Module COVID-19 Proteins (IMAGE)

University of Texas at Austin, Texas Advanced Computing Center

AI-Driven Simulations Provide Insights into How Ligands Module COVID-19 Proteins

Caption

AI-driven MD simulations provide insights into how different ligands modulate the binding region of the viral ADP-ribose-1?-phosphatase protein. Ligands are shown in stick like representation and the protein is shown as a cartoon ensemble. Note that each ligand has an effect on distinct regions of the protein.

Credit

Argonne National Laboratory

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