ArticleJournal of biomolecular NMR2009
4D prediction of protein (1)H chemical shifts.
Article in Journal of biomolecular NMR, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- PPM_One: a static protein structure based chemical shift predictor.Journal of biomolecular NMR · 2015Article
- NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain.PloS one · 2015Article
- Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins.Journal of biomolecular NMR · 2015Article
- An overview of tools for the validation of protein NMR structures.Journal of biomolecular NMR · 2014Review
- Chemical shifts in biomolecules.Current opinion in structural biology · 2013Review
- PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.Journal of biomolecular NMR · 2012Article
- Elaidyl-sulfamide, an oleoylethanolamide-modelled PPARα agonist, reduces body weight gain and plasma cholesterol in rats.Disease models & mechanisms · 2012Article
- Interpreting protein structural dynamics from NMR chemical shifts.Journal of the American Chemical Society · 2012Article
- Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction.Journal of biomolecular NMR · 2012Article
- Structure-based prediction of methyl chemical shifts in proteins.Journal of biomolecular NMR · 2011Article
- SHIFTX2: significantly improved protein chemical shift prediction.Journal of biomolecular NMR · 2011Article
- Mapping of protein structural ensembles by chemical shifts.Journal of biomolecular NMR · 2010Article
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
A 4D approach for protein (1)H chemical shift prediction was explored. The 4th dimension is the molecular flexibility, mapped using molecular dynamics simulations. The chemical shifts were predicted with a principal component model based on atom coordinates from a database of 40 protein structures. When compared to the corresponding non-dynamic (3D) model, the 4th dimension improved prediction by 6-7%. The prediction method achieved RMS errors of 0.29 and 0.50 ppm for Halpha and HN shifts, respectively. However, for individual proteins the RMS errors were 0.17-0.34 and 0.34-0.65 ppm for the Halpha and HN shifts, respectively. X-ray structures gave better predictions than the corresponding NMR structures, indicating that chemical shifts contain invaluable information about local structures. The (1)H chemical shift prediction tool 4DSPOT is available from http://www.uku.fi/kemia/4dspot .
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.