1. Accurate NMR Structures Through Minimization of an Extended Hybrid Energy
- Author
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Michael Nilges, Michael Habeck, Wolfgang Rieping, Thérèse E. Malliavin, Aymeric Bernard, Benjamin Bardiaux, Bioinformatique Structurale, Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS), Max Planck Institute for Developmental Biology, Max-Planck-Gesellschaft, Max Planck Institute for Biological Cybernetics, University of Cambridge [UK] (CAM), This work was funded by EC grants QLG2-CT-2000-01313 and QLG2–CT– 2002–00988 (to M.N.) and the ACI IMPBio ICMD-RMN (to T.M., European Project: QLG2-CT-2002-00988,SPINE(2002), and Institut Pasteur [Paris]-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Models, Molecular ,PROTEINS ,Computer science ,Bayesian probability ,Structure (category theory) ,MESH: Algorithms ,Crystallography, X-Ray ,010402 general chemistry ,Models, Biological ,Sensitivity and Specificity ,01 natural sciences ,03 medical and health sciences ,Quality (physics) ,Structural Biology ,MESH: Nuclear Magnetic Resonance, Biomolecular ,Humans ,MESH: Energy Transfer ,Nuclear Magnetic Resonance, Biomolecular ,Molecular Biology ,030304 developmental biology ,0303 health sciences ,MESH: Humans ,MESH: Molecular Weight ,MESH: Models, Chemical ,MESH: Models, Biological ,Function (mathematics) ,MESH: Crystallography, X-Ray ,[SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM] ,MESH: Sensitivity and Specificity ,0104 chemical sciences ,Term (time) ,Molecular Weight ,Crystallography ,Energy Transfer ,Models, Chemical ,Data quality ,Minification ,Algorithm ,Algorithms ,MESH: Models, Molecular ,Energy (signal processing) - Abstract
International audience; The use of generous distance bounds has been the hallmark of NMR structure determination. However, bounds necessitate the estimation of data quality before the calculation, reduce the information content, introduce human bias, and allow for major errors in the structures. Here, we propose a new rapid structure calculation scheme based on Bayesian analysis. The minimization of an extended energy function, including a new type of distance restraint and a term depending on the data quality, results in an estimation of the data quality in addition to coordinates. This allows for the determination of the optimal weight on the experimental information. The resulting structures are of better quality and closer to the X-ray crystal structure of the same molecule. With the new calculation approach, the analysis of discrepancies from the target distances becomes meaningful. The strategy may be useful in other applications-for example, in homology modeling.
- Published
- 2008