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  A new principle for macromolecular structure determination

Habeck, M., Rieping, W., & Nilges, M. (2004). A new principle for macromolecular structure determination. AIP Conference Proceedings, 707(1), 157-166. doi:10.1063/1.1751364.

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Habeck, M1, Author              
Rieping, W, Author
Nilges, M, Author
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1External Organizations, ou_persistent22              

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 Abstract: Protein NMR spectroscopy is a modern experimental technique for elucidating the three-dimensional structure of biological macromolecules in solution. From the data-analytical point of view, structure determination has always been considered an optimisation problem: much effort has been spent on the development of minimisation strategies; the underlying rationale, however, has not been revised. Conceptual difficulties with this approach arise since experiments only provide incomplete structural information: structure determination is an inference problem and demands for a probabilistic treatment. In order to generate realistic conformations, strong prior assumptions about physical interactions are indispensable. These interactions impose a complex structure on the posterior distribution making simulation of such models particularly difficult. We demonstrate, that posterior sampling is feasible using a combination of multiple Markov Chain Monte Carlo techniques. We apply the methodology to a sparse data set obtained from a perdeuterated sample of the Fyn SH3 domain.

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 Dates: 2004-06
 Publication Status: Published online
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 Rev. Type: -
 Identifiers: BibTex Citekey: 3622
DOI: 10.1063/1.1751364
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Title: 23rd International Workshop on Bayesian Inference and Maximum Entropy Methods in Science and Engineering (MaxEnt 2003)
Place of Event: Jackson Hole, WY, USA
Start-/End Date: 2003-08-03 - 2003-08-08

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Title: AIP Conference Proceedings
  Abbreviation : AIP Conf. Proc.
Source Genre: Journal
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Publ. Info: Melville, NY : AIP Publishing
Pages: - Volume / Issue: 707 (1) Sequence Number: - Start / End Page: 157 - 166 Identifier: ISSN: 0094-243X
CoNE: https://pure.mpg.de/cone/journals/resource/954928528968