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Computer molecular physics has contributed to the understanding of protein behavior by creating 3D models of molecular machines and setting them in motion, allowing biologists to analyze proteins' energy landscapes, interactions, and dynamics.

Ken Dill, director of the Laufer Center for Physical and Quantitative Biology at Stony Brook University and a member of the National Academy of Sciences, is using the Frontera supercomputer at TACC to make structure predictions for 19 proteins from the SARS-CoV-2 virus about which little is known.

His team is using a method they developed, called MELD, that accelerates the structure prediction process by providing vague but important information about the system being studied.


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