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168 results for “NMR Data”
Data from: Functional roles of Mg2+ binding sites in ion-dependent gating of a Mg2+ channel, MgtE, revealed by solution NMR
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Rotamer distributions and spectral densities for 'Fitting side-chain NMR relaxation data using molecular simulations'
<p>Rotamer distributions and spectral density functions of methyl-bearing side chains of T4-Lysozyme from all-atom molecular dynamics simulations.</p> <p>3 sets of all-atom MD simulations:</p> <ul> <li>3 x 5 µs a99*-ILDN + modified methyl rotation barriers<sup>1</sup> & TIP4P/2005 water</li> <li>5 x 1 µs a99*-ILDN + modified methyl rotation barriers<sup>1</sup> & TIP4P/2005 water</li> <li>3 x 1 µs a15ipq + modified methyl rotation barriers<sup>2</sup> & SPC/Eb water</li> </ul> <p><sup>1</sup> Hoffmann, F., Mulder, F. A. A., & Schäfer, L. V. (2018). Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. <em>The Journal of Physical Chemistry B</em>, <em>122</em>(19), 5038–5048. https://doi.org/10.1021/acs.jpcb.8b02769<br> <sup>2</sup> Hoffmann, F., Mulder, F. A. A., & Schäfer, L. V. (2020). Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers. <em>Journal of Chemical Physics</em>, <em>152</em>(8). https://doi.org/10.1063/1.5135379</p>
NMR data of a new polyacetylenes and hydroxycinnamic acids from leaves of Psiadia lucida (Cass.) Drake
<p>This folder contains NMR datasets of new and known compounds isolated and described in the publication entitled: Bioactive polyacetylenes and hydroxycinnamic acids from leaves of <em>Psiadia lucida</em> and analogue annotation by Molecular Networking. NMR spectra were acquired in CD3OD on a Bruker Avance II 600 MHz (TCI cryoprobe) spectrometer.</p>
PhD_Thesis_Aline_Carrel_NMR_Data
<p>NMR Data for the PhD Thesis "Exploring Bicyclic Diamines as Drug Scaffolds"</p>
ABS richt model waste characterization for different sampling strategies - NMR data
<p>The purpose of this analysis is the development of an efficient sampling protocol for plastic waste streams. </p> <p>A model waste from different polymers was formulated, rich in ABS and containing PS, PP and PE in smaller proportions. Additionally, one bromine containing flame retardant is added to a final concentration of either 500ppm or 50ppm. Different sampling approaches were followed including extrusion and/or cryogenic grinding as a homogenization step. Each approach was assessed via various analytical techniques as to homogenization efficiency. </p> <p>This dataset contains raw NMR data of the model waste from the different sampling approaches. The content is:</p> <ul> <li> <p>One Excel file containing NMR data of the model waste, wherein the approach was based on extrusion and measurement protocol</p> </li> <li> <p>One Excel file containing NMR data of the model waste, wherein the approach was based on cryogenic grinding and measurement protocol</p> </li> <li> <p>One Readme file containing further information about the methodology and nomenclature </p> </li> </ul> <p>This dataset was generated in the framework of PRecycling Horizon Europe project (101058670)</p>
NMR data set from human and mice serum for ketone bodies evaluation
<p>This dataset contains the raw data from nuclear magnetic resonance analysis of serum samples from human and mice subjects. </p> <p> </p>
Compounds NMR and conformational space data for tetrahydropyridine (12)
<p>- Compounds NMR data (FID).</p> <p>- .sdf files containing the whole conformers of cis- and trans-tetrahydropyridine (12) generated by the GMMX module on Gaussian 16. This conformational space was subjected to an ML-<em>J</em>-DP4 study as part of our work related to haouamine alkaloids.</p>
Towards the automation of high-throughput quantitative NMR analysis: NMR and Gaussian data
<p>The file contains: raw NMR data acquired throughout the project and Gaussian output (.log) files both, failed and complete calculations.</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.