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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 alignm...

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Detalles Bibliográficos
Autores principales: Habeck, Michael, Nilges, Michael, Rieping, Wolfgang
Formato: Texto
Lenguaje:English
Publicado: Springer Netherlands 2007
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2758374/
https://www.ncbi.nlm.nih.gov/pubmed/18095170
http://dx.doi.org/10.1007/s10858-007-9215-1
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author Habeck, Michael
Nilges, Michael
Rieping, Wolfgang
author_facet Habeck, Michael
Nilges, Michael
Rieping, Wolfgang
author_sort Habeck, Michael
collection PubMed
description 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.
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spelling pubmed-27583742009-10-07 A unifying probabilistic framework for analyzing residual dipolar couplings Habeck, Michael Nilges, Michael Rieping, Wolfgang J Biomol NMR Article 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. Springer Netherlands 2007-12-20 2008-02 /pmc/articles/PMC2758374/ /pubmed/18095170 http://dx.doi.org/10.1007/s10858-007-9215-1 Text en © Springer Science+Business Media B.V. 2007
spellingShingle Article
Habeck, Michael
Nilges, Michael
Rieping, Wolfgang
A unifying probabilistic framework for analyzing residual dipolar couplings
title A unifying probabilistic framework for analyzing residual dipolar couplings
title_full A unifying probabilistic framework for analyzing residual dipolar couplings
title_fullStr A unifying probabilistic framework for analyzing residual dipolar couplings
title_full_unstemmed A unifying probabilistic framework for analyzing residual dipolar couplings
title_short A unifying probabilistic framework for analyzing residual dipolar couplings
title_sort unifying probabilistic framework for analyzing residual dipolar couplings
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2758374/
https://www.ncbi.nlm.nih.gov/pubmed/18095170
http://dx.doi.org/10.1007/s10858-007-9215-1
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