Simulated and NMR-derived backbone dynamics of a protein with significant flexibility: a comparison of spectral densities for the betaARK1 PH domain.

@article{Pfeiffer2001SimulatedAN,
  title={Simulated and NMR-derived backbone dynamics of a protein with significant flexibility: a comparison of spectral densities for the betaARK1 PH domain.},
  author={Steffen Pfeiffer and David Fushman and David Cowburn},
  journal={Journal of the American Chemical Society},
  year={2001},
  volume={123 13},
  pages={
          3021-36
        }
}
A 7.6 ns molecular dynamics trajectory of the betaARK1 PH domain in explicit water with appropriate ions was calculated at 300 K. Spectral densities at omega = 0, omega(N), and 0.87omega(H) and the model-free parameters were evaluated from the experimental as well as the simulated data, taking the anisotropic overall motion of the protein into account. Experimental and simulated spectral densities are in reasonable general agreement for NH bond vectors, where the corresponding motions have… CONTINUE READING

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