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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...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
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Springer Netherlands
2007
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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. |
format | Text |
id | pubmed-2758374 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2007 |
publisher | Springer Netherlands |
record_format | MEDLINE/PubMed |
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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