Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations.

@article{Fawzi2008StructureAD,
  title={Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations.},
  author={N. L. Fawzi and Aaron H. Phillips and Jory Z. Ruscio and M. Doucleff and D. Wemmer and T. Head-Gordon},
  journal={Journal of the American Chemical Society},
  year={2008},
  volume={130 19},
  pages={
          6145-58
        }
}
We combine molecular dynamics simulations and new high-field NMR experiments to describe the solution structure of the Abeta(21-30) peptide fragment that may be relevant for understanding structural mechanisms related to Alzheimer's disease. By using two different empirical force-field combinations, we provide predictions of the three-bond scalar coupling constants ((3)J(H(N)H(alpha))), chemical-shift values, (13)C relaxation parameters, and rotating-frame nuclear Overhauser effect spectroscopy… Expand
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