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Nuclear Magnetic Resonance, Biomolecular

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Environmental metabolomics with data science for investigating ecosystem homeostasis.

Progress in nuclear magnetic resonance spectroscopy
A natural ecosystem can be viewed as the interconnections between complex metabolic reactions and environments. Humans, a part of these ecosystems, and their activities strongly affect the environments. To account for human effects within ecosystems,...

Protein structural information derived from NMR chemical shift with the neural network program TALOS-N.

Methods in molecular biology (Clifton, N.J.)
Chemical shifts are obtained at the first stage of any protein structural study by NMR spectroscopy. Chemical shifts are known to be impacted by a wide range of structural factors, and the artificial neural network based TALOS-N program has been trai...

Publication of nuclear magnetic resonance experimental data with semantic web technology and the application thereof to biomedical research of proteins.

Journal of biomedical semantics
BACKGROUND: The nuclear magnetic resonance (NMR) spectroscopic data for biological macromolecules archived at the BioMagResBank (BMRB) provide a rich resource of biophysical information at atomic resolution. The NMR data archived in NMR-STAR ASCII fo...

NMRNet: a deep learning approach to automated peak picking of protein NMR spectra.

Bioinformatics (Oxford, England)
MOTIVATION: Automated selection of signals in protein NMR spectra, known as peak picking, has been studied for over 20 years, nevertheless existing peak picking methods are still largely deficient. Accurate and precise automated peak picking would ac...

NMR-STAR: comprehensive ontology for representing, archiving and exchanging data from nuclear magnetic resonance spectroscopic experiments.

Journal of biomolecular NMR
The growth of the biological nuclear magnetic resonance (NMR) field and the development of new experimental technology have mandated the revision and enlargement of the NMR-STAR ontology used to represent experiments, spectral and derived data, and s...

Auto-encoding NMR chemical shifts from their native vector space to a residue-level biophysical index.

Nature communications
Chemical shifts (CS) are determined from NMR experiments and represent the resonance frequency of the spin of atoms in a magnetic field. They contain a mixture of information, encompassing the in-solution conformations a protein adopts, as well as th...

Using Deep Neural Networks to Reconstruct Non-uniformly Sampled NMR Spectra.

Journal of biomolecular NMR
Non-uniform and sparse sampling of multi-dimensional NMR spectra has over the last decade become an important tool to allow for fast acquisition of multi-dimensional NMR spectra with high resolution. The success of non-uniform sampling NMR hinge on b...