Thermodynamics and kinetics of aggregation for the GNNQQNY peptide.

@article{Strodel2007ThermodynamicsAK,
  title={Thermodynamics and kinetics of aggregation for the GNNQQNY peptide.},
  author={Birgit Strodel and Chris S. Whittleston and David J. Wales},
  journal={Journal of the American Chemical Society},
  year={2007},
  volume={129 51},
  pages={16005-14}
}
The energy landscape of the monomer and dimer are explored for the amyloidogenic heptapeptide GNNQQNY from the N-terminal prion-determining domain of the yeast protein Sup35. The peptide is modeled by a united-atom potential and an implicit solvent representation. Replica exchange molecular dynamics is used to explore the conformational space, and discrete path sampling is employed to investigate the pathways that interconvert the most populated minima on the free energy surfaces. For the… CONTINUE READING

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