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Protein storytelling through physics.

Emiliano BriniCarlos L SimmerlingKen A Dill
Published in: Science (New York, N.Y.) (2021)
Every protein has a story-how it folds, what it binds, its biological actions, and how it misbehaves in aging or disease. Stories are often inferred from a protein's shape (i.e., its structure). But increasingly, stories are told using computational molecular physics (CMP). CMP is rooted in the principled physics of driving forces and reveals granular detail of conformational populations in space and time. Recent advances are accessing longer time scales, larger actions, and blind testing, enabling more of biology's stories to be told in the language of atomistic physics.
Keyphrases
  • protein protein
  • molecular dynamics simulations
  • binding protein
  • autism spectrum disorder
  • molecular dynamics
  • single molecule
  • small molecule
  • genetic diversity