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Rapid prediction of multi-dimensional NMR data sets
- Source :
- NARCIS, DANS (Data Archiving and Networked Services), ICT FP7 Publications Database, UnpayWall, ORCID, Microsoft Academic Graph, Journal of Biomolecular NMR, 54(4), 377-387. Springer Netherlands, Journal of Biomolecular NMR, 54(4), 377, Journal of Biomolecular NMR, Journal of Biomolecular NMR, 54(4), 377. Springer Netherlands, Gradmann, S, Ader, C, Heinrich, I, Nand, D, Dittmann, M, Cukkemane, A, van Dijk, M, Bonvin, A M J J, Engelhard, M & Baldus, M 2012, ' Rapid prediction of multi-dimensional NMR data sets ', Journal of Biomolecular NMR, vol. 54, no. 4, pp. 377-387 . https://doi.org/10.1007/s10858-012-9681-y
- Publication Year :
- 2012
-
Abstract
- We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such "in silico" data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR ( http://www.wenmr.eu/services/FANDAS ).
- Subjects :
- Channel (digital image)
Data set
Databases, Factual
In silico
Analytical chemistry
Cyclic Nucleotide-Gated Cation Channels
Context (language use)
Experimental data
010402 general chemistry
01 natural sciences
Biochemistry
Solid-state NMR
Nuclear magnetic resonance
03 medical and health sciences
Software
Taverne
Sensory Rhodopsins
Nuclear Magnetic Resonance, Biomolecular
Spectroscopy
Sensory rhodopsin II
030304 developmental biology
0303 health sciences
Binding Sites
Chemistry
business.industry
Chemical shift
Protein
Membrane
Multi dimensional
Computational environment
NMR
0104 chemical sciences
Solid-state nuclear magnetic resonance
Content (measure theory)
Biological system
business
Algorithms
Subjects
Details
- Language :
- English
- ISSN :
- 09252738
- Volume :
- 54
- Issue :
- 4
- Database :
- OpenAIRE
- Journal :
- Journal of Biomolecular NMR
- Accession number :
- edsair.doi.dedup.....7f008cfa18d79070b3e781e440f27ca3