ArticleProceedings of the National Academy of Sciences of the United States of America2006
Weighting of experimental evidence in macromolecular structure determination.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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28 citing papers in PubMed.
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- Automatic Bayesian Weighting for SAXS Data.Frontiers in molecular biosciences · 2021Article
- Reconciling Simulations and Experiments With BICePs: A Review.Frontiers in molecular biosciences · 2021Review
- Hybrid Refinement of Heterogeneous Conformational Ensembles Using Spectroscopic Data.The journal of physical chemistry letters · 2019Article
- Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics.PLoS computational biology · 2017Article
- Disentangling constraints using viability evolution principles in integrative modeling of macromolecular assemblies.Scientific reports · 2017Article
- Bayesian Modeling of Biomolecular Assemblies with Cryo-EM Maps.Frontiers in molecular biosciences · 2017Article
- Inferential Structure Determination of Chromosomes from Single-Cell Hi-C Data.PLoS computational biology · 2016Article
- Automated structure modeling of large protein assemblies using crosslinks as distance restraints.Nature methods · 2016Article
- Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA.Journal of biomolecular NMR · 2015Article
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- Cys-scanning disulfide crosslinking and bayesian modeling probe the transmembrane signaling mechanism of the histidine kinase, PhoQ.Structure (London, England : 1993) · 2014Article
- Combining experiments and simulations using the maximum entropy principle.PLoS computational biology · 2014Review
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- Secondary structural analysis of proteins based on (13)C chemical shift assignments in unresolved solid-state NMR spectra enhanced by fragmented structure database.Journal of biomolecular NMR · 2013Article
- Inference of structure ensembles of flexible biomolecules from sparse, averaged data.PloS one · 2013Article
- Blind testing of routine, fully automated determination of protein structures from NMR data.Structure (London, England : 1993) · 2012Article
- Calculation of rate spectra from noisy time series data.Proteins · 2012Article
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3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The determination of macromolecular structures requires weighting of experimental evidence relative to prior physical information. Although it can critically affect the quality of the calculated structures, experimental data are routinely weighted on an empirical basis. At present, cross-validation is the most rigorous method to determine the best weight. We describe a general method to adaptively weight experimental data in the course of structure calculation. It is further shown that the necessity to define weights for the data can be completely alleviated. We demonstrate the method on a structure calculation from NMR data and find that the resulting structures are optimal in terms of accuracy and structural quality. Our method is devoid of the bias imposed by an empirical choice of the weight and has some advantages over estimating the weight by cross-validation.
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