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Comprehensive model is first to map protein folding at atomic level

hfully describes and catalogs countless interactions between the individual atoms that comprise proteins. In so doing, it essentially predicts, given a string of amino acids, how the resulting protein will fold -- the first computer model to fully replicate folding of a protein as happens in nature. In more than 4,000 simulations conducted by the researchers, the computer model consistently predicted folded structures nearly identical to those that have been observed experimentally.

"This work should open new vistas in protein engineering, allowing rational control of not only protein folding, but also the design of pathways that lead to these folds," says Shakhnovich, who has studied protein folding for nearly two decades. "We are also using these techniques to better understand two fundamental biological questions: How have natural proteins evolved, and how do proteins interact in living cells to recognize correct partners versus promiscuous ones?"
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Source:Harvard University


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