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s would like to make computer models to view fibril formation. This is not possible using the traditional atomic-level protein folding simulation techniques which follow the motions of every atom on every protein because fibril formation takes a long time.

So Hall and Nguyen developed a less-detailed model of protein geometry and energetics and applied it to a relatively simple protein, polyalanine, which had been found to form fibrils in test tubes. With this approach, the NC State researchers were able to watch spontaneous fibril formation in about 60 hours on a fast computer. That's much quicker than atomic-level simulations.

In the simulation movie, 12 to 96 peptides were initially scattered randomly across the computer screen. When set into motion, the researchers first saw groups of two to five proteins coming together and falling apart and eventually forming amorphous clumps that twist around each other, like a rope. These twisted structures began coming together, like the ingredients in a sandwich, layered above and below each other. In the end, the simulation showed a fibril-like structure with only a few outlying peptides refusing to aggregate.

Hall says her method of reducing the level of detail in her protein model just to the point where the key features that drive fibril formation remain and other features are neglected allows her to get a broad molecular-level picture of the fibril formation process.

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Contact: Dr. Carol Hall
hall@turbo.che.ncsu.edu
919 515-3571
North Carolina State University
22-Nov-2004

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