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Accurate NMR Structures Through Minimization of an Extended Hybrid Energy
- Source :
- Structure, Structure, 2008, 16 (9), pp.1305-12. ⟨10.1016/j.str.2008.07.008⟩, Structure, Elsevier (Cell Press), 2008, 16 (9), pp.1305-12. ⟨10.1016/j.str.2008.07.008⟩
- Publication Year :
- 2008
- Publisher :
- Elsevier BV, 2008.
-
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.
- 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)
Subjects
Details
- ISSN :
- 09692126
- Volume :
- 16
- Database :
- OpenAIRE
- Journal :
- Structure
- Accession number :
- edsair.doi.dedup.....754aff0d8bdbb8c13913d90428e7221e