Calculation of residual dipolar couplings from disordered state ensembles using local alignment

Joseph A Marsh, Jennifer M R Baker, Martin Tollinger, Julie D Forman-Kay

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

Residual dipolar couplings (RDCs) have been observed in disordered states of several proteins. While their nonuniform values were initially surprising, it has been shown that reasonable approximation of experimental RDCs can be obtained using simple statistical coil models and assuming global alignment of each structure, provided that many thousands of conformers are averaged. Here we show that, by using short local alignment tensors, we can achieve good agreement between experimental and simulated RDCs with far fewer structures than required when using global alignment. This makes the possibility of using RDCs as direct restraints in structural calculations of disordered proteins much more feasible. In addition, it provides insight into the nature of RDCs in disordered states, suggesting that they are primarily reporting on local structure.
Original languageEnglish
Pages (from-to)7804-5
Number of pages2
JournalJournal of the American Chemical Society
Issue number25
Publication statusPublished - 25 Jun 2008

Keywords / Materials (for Non-textual outputs)

  • Algorithms
  • Computer Simulation
  • Models, Biological
  • Models, Theoretical
  • Protein Folding
  • Protein Structure, Secondary
  • Proteins


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