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A Unifying Probabilistic Framework for Analyzing Residual Dipolar Couplings




Residual dipolar couplings provide complementary information to the nuclear Overhauser effect measurements that are traditionally used in biomolecular structure determination by NMR. In a de novo structure determination, however, lack of knowledge about the degree and orientation of molecular alignment complicates the analysis of dipolar coupling data. We present a probabilistic framework for analyzing residual dipolar couplings and demonstrate that it is possible to estimate the atomic coordinates, the complete molecular alignment tensor, and the error of the couplings simultaneously. As a by-product, we also obtain estimates of the uncertainty in the coordinates and the alignment tensor. We show that our approach encompasses existing methods for determining the alignment tensor as special cases, including least squares estimation, histogram fitting, and elimination of an explicit alignment tensor in the restraint energy.

Author(s): Habeck, M. and Nilges, M. and Rieping, W.
Journal: Journal of Biomolecular NMR
Volume: 40
Number (issue): 2
Pages: 135-144
Year: 2008
Month: February
Day: 0

Department(s): Empirical Inference
Bibtex Type: Article (article)

Digital: 0
DOI: 10.1007/s10858-007-9215-1
Language: en
Organization: Max-Planck-Gesellschaft
School: Biologische Kybernetik

Links: PDF


  title = {A Unifying Probabilistic Framework for Analyzing Residual Dipolar Couplings},
  author = {Habeck, M. and Nilges, M. and Rieping, W.},
  journal = {Journal of Biomolecular NMR},
  volume = {40},
  number = {2},
  pages = {135-144},
  organization = {Max-Planck-Gesellschaft},
  school = {Biologische Kybernetik},
  month = feb,
  year = {2008},
  month_numeric = {2}