Atomic-Level Characterization of the Structural Dynamics of Proteins

@article{Shaw2010AtomicLevelCO,
  title={Atomic-Level Characterization of the Structural Dynamics of Proteins},
  author={David E. Shaw and Paul Maragakis and Kresten Lindorff-Larsen and Stefano Piana and Ron O. Dror and Michael P. Eastwood and Joseph A. Bank and John M. Jumper and John K. Salmon and Yibing Shan and Willy Wriggers},
  journal={Science},
  year={2010},
  volume={330},
  pages={341 - 346}
}
Following Folding Fast Many protein functions involve conformational changes that occur on time-scales between tens of microseconds and milliseconds. This has limited the usefulness of all-atom molecular dynamics simulations, which are performed over shorter time-scales. Shaw et al. (p. 341) now report millisecond-scale, all-atom molecular dynamics simulations in an explicitly represented solvent environment. Simulation of the folding of a WW domain showed a well-defined folding pathway and… 
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1,471 Citations

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