Spontaneous fibril formation by polyalanines; discontinuous molecular dynamics simulations.

  title={Spontaneous fibril formation by polyalanines; discontinuous molecular dynamics simulations.},
  author={Hung Duc Nguyen and Carol K. Hall},
  journal={Journal of the American Chemical Society},
  volume={128 6},
Fibrillary protein aggregates rich in beta-sheet structure have been implicated in the pathology of several neurodegenerative diseases. In this work, we investigate the formation of fibrils by performing discontinuous molecular dynamics simulations on systems containing 12 to 96 model Ac-KA(14)K-NH(2) peptides using our newly developed off-lattice, implicit-solvent, intermediate-resolution model, PRIME. We find that, at a low concentration, random-coil peptides assemble into alpha-helices at… CONTINUE READING


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