Neural Upscaling from Residue-level Protein Structure Networks to Atomistic Structure

  title={Neural Upscaling from Residue-level Protein Structure Networks to Atomistic Structure},
  author={Vy T Duong and Elizabeth M. Diessner and Gianmarc Grazioli and Rachel W. Martin and Carter T. Butts},
Coarse-graining is a powerful tool for extending the reach of dynamic models of proteins and other biological macromolecules. Topological coarse-graining, in which biomolecules or sets thereof are represented via graph structures, is a particularly useful way of obtaining highly compressed representations of molecular structures, and simulations operating via such representations can achieve substantial computational savings. A drawback of coarse-graining, however, is the loss of atomistic… Expand


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