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Open Access Green as soon as Postprint is submitted to ZB.
Improved chemical shift based fragment selection for CS-Rosetta using Rosetta3 fragment picker.
J. Biomol. NMR 57, 117-127 (2013)
A new fragment picker has been developed for CS-Rosetta that combines beneficial features of the original fragment picker, MFR, used with CS-Rosetta, and the fragment picker, NNMake, that was used for purely sequence based fragment selection in the context of ROSETTA de-novo structure prediction. Additionally, the new fragment picker has reduced sensitivity to outliers and other difficult to match data points rendering the protocol more robust and less likely to introduce bias towards wrong conformations in cases where data is bad, missing or inconclusive. The fragment picker protocol gives significant improvements on 6 of 23 CS-Rosetta targets. An independent benchmark on 39 protein targets, whose NMR data sets were published only after protocol optimization had been finished, also show significantly improved performance for the new fragment picker.
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Protein structure; NMR; Sparse data; Chemical shifts; Protein-structure Determination ; Nmr Structure Determination ; Structure Prediction ; Structure Generation ; Secondary Structure ; Dipolar Couplings ; Recognition ; Replacement ; Features ; Plus
ISSN (print) / ISBN
0925-2738
e-ISSN
1573-5001
Journal
Journal of Biomolecular NMR
Quellenangaben
Volume: 57,
Issue: 2,
Pages: 117-127
Publisher
Springer
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)