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43 results for “solid state NMR”
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 80 wt% C12E5, T=298K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Supplementary data: A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR
<p><strong>Content:</strong></p> <p>This dataset provides supplementary data to "A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR". It contains trained Neural Network Potentials (NNP), energy and force data used for accuracy evaluation of the NNPs. Energy and forces are stored as ASE trajectory files (traj), readable by the <a href="https://wiki.fysik.dtu.dk/ase/index.html">Atomic Simulation Environment </a>(ASE). In addition, this repository contains the generated training database with DFT (SCAN+D3(BJ)) energies and forces as SchNetPack1.0 database (SiAlOHNa.db) file readable by ASE and <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>. Also, the structure files used to calculate NMR properties are involved.</p> <ul> <li>"nnps.zip" - (pytorch) NNP model files (compatible with <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>)</li> <li>"SiAlOHNa.db" - DFT (SCAN+D3(BJ)) training database as SchNetPack1.0 database file readable by ASE and <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a></li> <li>"error_stats.zip" - traj files storing energies/forces at the DFT (SCAN+D3(BJ)) and NNP level for all test simulations to calcuate energy/force errors</li> <li>"Structures_CHA17.zip" - the structures files of CHA(17). </li> </ul>
Assessment of Hydrophilicity/Hydrophobicity in Mesoporous Silica by combining Adsorption, Liquid Intrusion and solid-state NMR spectroscopy
<p>This data publication is based on the metadata and datasets underlying the manuscript "</p> <p><span>Assessment of Hydrophilicity/Hydrophobicity in Mesoporous Silica by Combining Adsorption, Liquid Intrusion, and Solid-State NMR Spectroscopy (</span>"https://doi.org/10.1021/acs.langmuir.3c03516")</p> <p>Included are the datasets used, raw and processed data of Adsorption measurements (Water, Ar 87K), Water Intrusion measurements, solid state MAS NMR measurements. and molecular dynamics simulations. </p>
A complete picture of cation dynamics in hybrid perovskite materials from solid-state NMR spectroscopy
<p> Raw, collated NMR and XRD data for the article "A Complete Picture of Cation Dynamics in Hybrid Perovskite Materials from Solid-State NMR Spectroscopy". For further details see the readme.txt file.</p>
Solid-state NMR assignment data of TasA filaments
<p>Raw and processed solid-state NMR data of the main biofilm protein TasA from Bacillus subtilis. The CCPN 2.4.2 assignment project is contained which includes all data deposited in the BMRB under accession code 51785. Talos+ output is included as well.</p> <p>The results are presented in the publication</p> <p>Roske, Y., Lindemann, F., Diehl, A. <em>et al.</em> TapA acts as specific chaperone in TasA filament formation by strand complementation. Proc. Natl. Acad. Sci. USA <strong>17</strong>, 120 (2023). https://doi.org/10.1073/pnas.2217070120</p> <p>and my thesis</p> <p>"A Structural View on Mechanisms of Bacterial Communal Life and Toxicity" submitted to the Free University Berlin (<a href="http://dx.doi.org/10.17169/refubium-41725">http://dx.doi.org/10.17169/refubium-41725</a>).</p> <h2>Notes</h2>
Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates
<p>Solid-state NMR spectra (DARR and NCA) of rehydrated freeze-dried free TTR and TTR in the presence of Tafamidis and Taf-PTX</p> <p>Reference citation: Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates. Angew Chem Int Ed Engl. 2023 Jun 5:e202303202. doi: 10.1002/anie.202303202. PMID: 37276329.</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 70 wt% C12E5, T=298K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 70 wt% C12E5, T=320K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 70 wt% C12E5, T=333K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 60 wt% C12E5, T=333K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 60 wt% C12E5, T=320K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 13C-1H solid-state NMR and molecular dynamics simulations"
<p>Simulation trajectories for the article "Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studies with 1H-13C solid-state NMR and molecular dynamics simulations" Langmuir 2014, 30 (2), pp 461–469 http://dx.doi.org/10.1021/la404684r</p> <p>System: 60 wt% C12E5, T=298K</p> <p>Other files available: http://dx.doi.org/10.6084/m9.figshare.861071</p>
Solid-state $^{13}$C-NMR spectroscopic determination of sidechain mobilities in zirconium-based metal-organic frameworks
<p>This Dataset contains the raw data contained in the figures of our journal article in <i>Magnetic Resonance</i>: <a href="https://doi.org/10.5194/mr-2023-13">https://doi.org/10.5194/mr-2023-13</a>.</p>
NMR assignment of methyl groups in solid-state using 1H-detection and fast MAS - NMR raw and processed data
<p>This data set contains raw NMR data in Bruker format for experimental series on (1) 2,3-13C-labelled microcrystalline alanine, (2) U-13C,15N-labelled N-fomylated microcrystalline tripeptide Met-Leu-Phe, and (3,4) two differently labelled (ILV-C4 and ILV-C5) microcrystalline chicken-alpha-spectrin SH3 domain. Measurements were performed at 14.4 T and 55.5 kHz MAS (alanine), 18.8 T and 55.5 and 98 kHz MAS (fMLF), 23.5 T and 55.5 kHz (SH3 C5), 18.8T and 55.5 and 94.5 kHz MAS (SH3 C5) and 18.8T and 55.5 and 94.5 kHz MAS (SH3 C4). The data set also contains Fourier processed data (spectra) in UCSF format, Sparky project, save and peak list files. Pulse programs for Bruker spectrometers are provided. The data set is complemented with SIMPSON scripts for simulation of spin dynamics under aformentioned conditions.</p>
Sensitivity-enhanced multidimensional solid-state NMR spectroscopy by optimal-control-based transverse mixing sequences
<p>The dataset here contains the raw data and pulse programs used for the publication "Sensitivity-enhanced multidimensional solid-state NMR spectroscopy by optimal-control-based transverse mixing sequences" submitted to JACS.</p> <p>All data is in a native Bruker TopSpin format. Data is organized in folders corresponding to Figures of the original publication. Detailed description is included in the file description.txt.</p> <p>We reccomend to visit our website optimal-nmr.net for additional information about optimal control methods applied to pulse sequence development for solid-state magic-angle-spinning NMR studies of proteins.</p>
Loading-Dependent Structural Model of Polymeric Micelles Encapsulating Curcumin by Solid-State NMR Spectroscopy
<p>(Raw) experimental and calculation data, which was the basis for this publication.</p> <ul> <li>DOSY</li> <li>solid-state NMR</li> <li>PXRD</li> <li>Dissolution Rates</li> <li>GIPAW (CASTEP) calculations</li> </ul>
Pure Isotropic Proton Solid State NMR raw data
<p>This dataset contains all raw NMR data (in Topspin and JCAMP format) together with the MATLAB scripts used in the JACS publication named: "Pure Isotropic Proton Solid State NMR" (DOI: 10.1021/jacs.1c03315 )</p>
Solid-state NMR spectra of the complex of PD-L1 with the anti-PD-L1 fusion protein and of the mixture of PD-L1 with a non-binding mAb
<p>Solid-state NMR spectra used in the analysis of the interaction between PD-L1 and anti-PDL1 fusion protein.</p> <p>Reference paper: <strong>Epitope mapping and binding assessment by solid-state NMR provide a way for development of biologics under the Quality by Design paradigm</strong></p>
Data for "Optically Enhanced Solid-State 1H NMR Spectroscopy"
<p>Raw 1H NMR and photo-CIDNP-enhanced NMR data for "Optically Enhanced Solid-State 1H NMR Spectroscopy". A Mathematica notebook for data processing is also included.</p>
Atomistic, Macromolecular Model of the Populus Secondary Cell Wall Informed by Solid-State NMR
<p>Solid-state NMR dataset used to inform molecular model of the Populus secondary cell wall.</p> <p>Contains:</p> <p>- 2D through-bond and through-space ssNMR data on 13C-enriched Populus wood. Data used to inform spectral deconvolution of selective 1D spin-diffusion data</p> <p>- 2D gelHSQC NMR data for understanding of lignin composition</p> <p>- MultiCP-1D-DARR datasets on 5 replicates. Includes raw NMR data and ascii files of processed spectra. For each replicate, three experiments are conducted: non-selective 1D MultiCP-DARR, 22ppm selective MultiCP-DARR, and 150ppm selective MultiCP-DARR. 13C-13C spin-diffusion mixing times ranged from 0.001 to 5000 ms.</p> <p>- Excel files containing tabulated deconvoluted signal areas, and averages for key signal groups.</p> <p>- Excel files containing tabulated magnetization recovery values for each signal and signal groups for all replicates. Averaged values for X2C, X2L, L2C and L2X at the longest mixing times (see manuscript) are used as key metrics for evaluating molecular models.</p> <p>- Excel files containing tabulated T1-adjusted spin-diffusion rate constants for each replicate, and key averages.</p>
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International Brain Laboratory public data
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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.