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1,491 results for “Ione”
Data Set "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"
<p>This data set accompanies the publication "Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion"</p> <p>It contains:</p> <p>- xyz files of all considered molecular structures.</p> <p>- PyADF input scripts for running the eb-MBE and db-MBE calculations.</p> <p>- raw results data from the eb-MBE and db-MBE calculations</p> <p>- Jupyter notebooks for generating the plots and tables</p>
Dataset related to the publication "New Technique for Probing the Protecting Character of the Solid Electrolyte Interphase as a Critical but Elusive Property for Pursuing Long Cycle Life Lithium-Ion Batteries"
<p>The formation of a protecting nano-layer, so-called Solid Electrolyte Interphase (SEI), on the negative electrode of Li-ion batteries (LIBs) from product precipitation of the cathodic decomposition of the electrolyte is a blessing since the electrically-insulating nature of this nano-layer protect the electrode surface preventing continuous electrolyte decomposition and enabling the large nominal cell voltage of LIBs, e.g. 3.3 – 3.8 V. Thus, the protecting performance of the nano-layer SEI is essential for LIBs to achieve long cycle life. Unfortunately, evaluation of this critical property of the SEI is not trivial. Herein, a new, cheap and easily-implementable methodology is presented to estimate the protecting quality of the SEI; the redox-mediated enhanced coulometry. The key element of the methodology is the addition of a redox-mediator in the electrolyte during degassing step (after the SEI formation cycle). The redox-mediator leads to an internal self-discharge process that is inversely proportional to the protecting character of the SEI. And the self-discharge process results in an easily-measurable decrease in coulombic efficiency. The influence of vinylene carbonate as electrolyte additive in the resulting SEI is used as case study to showcase the potential of the proposed methodology</p>
Ion-Pair Dynamics upon Photoinduced Electron Transfer Monitored by Pump-Pump-Probe Spectroscopy
<p>The files contain all the data that are shown in the figures of the main text and of the supporting information of the article:</p> <p>Beckwith, J.; Lang, B.; Grilj, J.; Vauthey, E. Ion-Pair Dynamics upon Photoinduced Electron Transfer Monitored by Pump-Pump-Probe Spectroscopy. J. Phys. Chem. Lett. 10 (2019), 10.1021/acs.jpclett.9b01431</p>
The role of ions in new-particle formation in the CLOUD chamber: supporting data
<p>Data that is presented in the publication "The role of ions in new-particle formation in the CLOUD chamber", ACP 2017.</p>
Ion and electron kappa-distribution functions along the plasma sheet - Time intervals data.
<p>Data uploaded to comply with AGU Publications Data Policy.</p> <p>Article:<br> "Ion and electron kappa-distribution functions along the plasma sheet",<br> by C.M Espinoza, M. Stepanova, P.S. Moya, E. Antonova & J.A. Valdivia.<br> Submitted to Geophysical Research Letters.</p> <p>Files:<br> Contain the start of the 12-minute intervals that were considered for the results.</p> <p>See README.TXT for more details.</p> <p> </p>
Raw NMR data for two constructs of the 8-17 DNAzyme in presence of diferent metal ion cofactors.
<p>The provided NMR dataset contains mainly spectra collected for a unimolecular 8-17 DNAzyme construct, featuring shortened substrate-binding arms: 5'-CGC CGG GGT CGA AGA CTG CCA GCG GCT CGA CGG CG-3' (labelled 8-17 short or GTC within the dataset). The spectra are provided for a number of different experimantal conditions:</p> <p>1) in the presence of both Zn2+ and Na+ (conditions used for structure determination)</p> <p>2) in the presence of Zn2+</p> <p>3) in the presence of Na+</p> <p>4) in the presence of Mg2+</p> <p>5) in the presence of Pb2+</p> <p>6) in the presence of both Zn2+ and Na+(Zn2+ titration to a sample initially containing only Na+)</p> <p>In addition 1H NMR titrations were also recorded for the 8-17 DNAzyme construct, used in the previous crystallographic study (labeled 'crystalo' within the dataset). Titrations using Zn2+, Na+, Mg2+ an Pb2+ are provided.</p>
Protein sialylation affects the pH-dependent binding of ferric ion to human serum transferrin - experimental data
<p>Experimental data for a paper entitled <em>Protein sialylation affects the pH-dependent binding of ferric ion to human serum transferrin</em> (<a href="https://doi.org/10.1039/D4DT01311E">https://doi.org/10.1039/D4DT01311E</a>).</p> <p> </p> <p>Separate files are provided with the following information:</p> <p> </p> <p>1. Experimental data:</p> <p>a) "Fluorescence + IFE corrections" worksheet contains the fluorescence data used for the subsequent calculations.</p> <p>Fluorescence values were measured in triplicate the Tecan Spark M10 multimode microplate reader using multiple <em>z</em>-positions (distance from the lens to the bottom of the microplate well) and baseline correction. </p> <p>Fluorescence was corrected for the inner filter effect and normalized as described in the Supplementary Information (citation data will be updated pending publication).</p> <p>Additional information on the <em>z</em>-position inner filter effect correction method (ZINFE) can be found here: <a title="DOI URL" href="https://doi.org/10.1021/acs.analchem.2c01031" target="_blank" rel="noopener">https://doi.org/10.1021/acs.analchem.2c01031</a>.</p> <p>b) "Absorbance spectra" worksheet contains the averaged absorbance spectra and absorbance spectra of each replicated measurement.</p> <p> </p> <p>2. Titrations</p> <p>The dependence of the measured fluorescence on the concentration of added FeNTA was modelled according to the binding polynomial for two iron binding sites (<a href="https://doi.org/10.1016/S0076-6879(08)04205-5" target="_blank" rel="noopener">https://doi.org/10.1016/S0076-6879(08)04205-5</a>).</p> <p>The results for all titrations are provided as separate files with 4 worksheets each: titration data, calculation of the free iron according to the binding polynomial (<a href="https://doi.org/10.1039/d3ay01261a" target="_blank" rel="noopener">https://doi.org/10.1039/d3ay01261a</a>), the least squares calculation of the fluorescence according to the binding polynomial for each data point using the solver routine in Excel, and the “jackknife” procedure for estimating the uncertainties of the titration parameters (<a href="https://doi.org/10.1021/ed075p119" target="_blank" rel="noopener">https://doi.org/10.1021/ed075p119</a>). </p> <p>Separate files are provided for the determination of the active protein fraction and the fluorescence signal corresponding to the complete saturation of the binding sites.</p> <p> </p> <p>3. Results and sensitivity analyses:</p> <p>Local sensitivity analysis was performed to assess the impact of concentration fluctuations on the uncertainties associated with the results.</p> <p>Concentrations were adjusted to both higher (H) and lower (L) estimates, based on adding or subtracting one standard deviation from the average concentrations, creating four scenarios: LL, LH, HL, HH.</p> <p>The results for all titrations are provided as separate files with 5 worksheets each: the results obtained directly from titration data and the results obtained by all 4 scenarios.</p> <p>Standard deviations of the obtained titration parameters were adjusted using this expanded set.</p> <p> </p> <p>4. All data used for tables and plots in the manuscript, including statistical analyses and miscellaneous data:</p> <p>a) "Tables" worksheet contains all tables in the manuscript and the Supplementary Information (citation data will be updated pending publication),</p> <p>b) "fsp" worksheet contains the data on the pH-dependence of the site preference factor, <em>f</em>sp (<a href="https://doi.org/10.1042/bj1930717" target="_blank" rel="noopener">https://doi.org/10.1042/bj1930717</a>),</p> <p>c) "ΔΔrG" worksheet contains all ΔΔr<em>G</em> values reported in the manuscript,</p> <p>d) "Error propagation" contains the error propagation calculations for all values reported in the manuscript.</p> <p> </p>
X-ray radiation damage cycle of solvated inorganic ions
<p>Data set pertaining to the manuscript "X-ray radiation damage cycle of solvated inorganic ions", accepted for publication at Nature Communication.</p> <p>The manuscript describes results on the low-energy electron emission in a cascade of the decay of core ionized states, explored experimentally by liquid jet multi-electron coincidence spectra compared to theoretical predictions. Here we provide the underlying experimental data including metadata.</p> <p>Files with extension .h5 are hdf5-files structured according to the NeXus standard v2024.02, see<br>https://www.nexusformat.org/<br>https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br>NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br>* nexpy (distributed with python)<br>* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)<br>Additionally, some properties of our liquid jet sample environment are described by extensions to standard NeXus explained in a notes-section in each file.</p> <p> </p> <p>In each NeXus file-entry, two types of data are present:<br>1. An energy-calibrated single electron spectra as histogram of the single electron events in events/eV ('data').<br>2. Energy-calibrated single, double and triple electron events ('raw').</p> <p> </p> <p>The following files are provided: Electron emission coincidence data pertaining to Mg<sup>2+</sup> and Al<sup>3+</sup> measurements mg_ee_coinc.h5 (Mg<sup>2+</sup> data recorded at BESSY II) mg_petra_ee_coinc.h5 (Mg<sup>2+</sup> data recorded at PETRA III) al_ee_coinc.h5 (Al<sup>3+</sup> data recorded at PETRA III)</p> <p> </p> <p>Contact: Dana Bloß (dana.bloss@uni-kassel.de) Andreas Hans (hans@physik.uni-kassel.de) </p> <p> </p> <p> </p> <p> </p>
Data from: Towards high-resolution modeling of small molecule - ion channel interactions
<p>Ion channels are critical drug targets for a range of pathologies, such as epilepsy, pain, itch, autoimmunity, and cardiac arrhythmias. To develop effective and safe therapeutics, it is necessary to design small molecules with high potency and selectivity for specific ion channel subtypes. There has been increasing implementation of structure-guided drug design for the development of small molecules targeting ion channels. We evaluated the performance of two Rosetta ligand docking methods, RosettaLigand and GALigandDock, on structures of known ligand - cation channel complexes. Ligands were docked to voltage-gated sodium (Na<sub>V</sub>), voltage-gated calcium (Ca<sub>V</sub>), and transient receptor potential vanilloid (TRPV) channel families. For each test case, RosettaLigand and GALigandDock methods were able to frequently sample a ligand binding pose within 1-2 Å root mean square deviation (RMSD) relative to the experimental ligand coordinates. However, RosettaLigand and GALigandDock scoring functions cannot consistently identify experimental ligand coordinates as top-scoring models. Our study reveals that the proper scoring criteria for RosettaLigand and GALigandDock modeling of ligand - ion channel complexes should be assessed on a case-by-case basis using sufficient ligand and receptor interface sampling, knowledge about state specific interactions of the ion channel and inherent receptor site flexibility that could influence ligand binding.</p>
Data set related to the manuscript "Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model"
<p>Graphical files in the agr format for all the figures in the manuscript entitled "Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model". XYZ files giving the particles and bulk positions in the lattices are also provided.</p>
Data for publication titled "Effect of ion irradiation on superconducting thin films"
<p>Here is the data to support the findings in the article titled "Effect of ion irradiation on superconducting thin films".</p> <p>There is a .txt file showing the room temperature sheet resistance measurement results for different wafers (measured by a four point probe in multiple positions of the wafer and the value in the table is the average of those measurements).</p> <p>The .csv files show resistance of the films scaled by the room temperature resistance value (R_RT) as a function of temperature. The first column is temperature (K) and the second column is R(T)/R_RT. For some wafers, there are multiple measurement results, labeled _a/_b/_c.</p> <p>The TEM images are the .tif files and FFT graphs derived from some of the TEM images are shared as .png files (titles show which TEM image has been used).</p> <p>EDS data is also shared for some wafers. The corresponding wafer is in the file names, and the data contains a .rpl, a .raw and a .png file with same main names.</p> <p> </p>
Plotting code and data for figures in ''Data Assimilation of Ion Drift Measurements for Estimation of Ionospheric Plasma Drivers''
<h2>2024_Hu_SpaceWeather_Data Assimilation of Ion Drift Measurements for Estimation of Ionospheric Plasma Drivers</h2> <p>This package includes the scripts and files for reproducing the plots (or subplots) in the paper, J. Hu, S. McDonald, A. Chartier, A. L. Rubio, S. Datta-Barua, Data Assimilation of Ion Drift Measurements for Estimation of Ionospheric Plasma Drivers, Space Weather.</p> <p> </p> <p> </p> <p>plotting_code_fig6.m : MATLAB code plotting the figure 6, SAMI3/IDA4D TEC global map</p> <p>---> calc_noon.m : MATLAB function calculating noon time location for the specific UT</p> <p>---> plot_tec_map.m : MATLAB function inside the plotting_code_fig.m</p> <p>plotting_code_fig8.m : MATLAB code plotting the figure 8, validation results compared to Millstone Hill Incoherent Scatter Radar measurements</p> <p>plotting_code_fig9.m : MATLAB code plotting the figure 9, validation results compared to SuperDARN measurements</p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p>
Dataset for "Ion Diffusion Retarded by Diverging Chemical Susceptibility "
<p>This dataset is for the paper "Ion Diffusion Retarded by Diverging Chemical Susceptibility" that will be published on Nature Communications. </p> <p> </p>
Raw numerical data and cleavage assay blot for Figures found in the article: "The ion channel Anoctamin 10/TMEM16K coordinates organ morphogenesis across scales in the urochordate notochord"
<p><span>In relation to our publication: "The ion channel Anoctamin 10/TMEM16K coordinates organ morphogenesis across scales in the urochordate notochord" we provide all the individual quantitative observations that underlie the data summarized in the figures and results of our paper. More specifically we provide the data for <span><span>Fig. 1G, H, I, P, Q; Fig. 2D-G, R-U; Fig. 3E-H; Fig. 4D-F, Q-S; Fig. 5D-G, K-N; R-U; Fig. 6D-F, S-U; Fig. 7G, H, J-T; Fig. 8G-I, M, N, S, X, Y; Fig. 9D-G, R, S; Fig. 10D-Q, K-R; Fig. 11F, G; Fig. S2T-X; Fig. S3G; Fig. S4K, O, P and Fig. S6E-J</span></span></span>.</p> <p>In addition we provide a non-annotated and an annotated version of the original, uncropped gel picture shown in Fig. S4A</p>
Dataset for publication "Tuning germanane bandgap via cyanoethyl functionalization for cutting-edge photoactive cathodes: photo-enhanced hybrid zinc-ion capacitor evaluation"
<p>This is a dataset for a paper "Tuning germanane bandgap via cyanoethyl functionalization for cutting-edge photoactive cathodes: photo-enhanced hybrid zinc-ion capacitor evaluation". All details about the data are included in the readme file.</p>
Mobility-assisted psuedo-MS3 sequencing of protein ions
<p>The sequencing of intact proteins within a mass spectrometer has many benefits but is frequently limited by the fact that tandem mass spectrometry (MS/MS) techniques often generate poor sequence coverages when applied to protein ions. To overcome this limitation exotic MS/MS techniques that rely on lasers and radical chemistry have been developed. These techniques generate high sequence coverages, but they require specialized instrumentation, create products through multiple dissociation mechanisms, and often require long acquisition times. Recently, we demonstrated that protein ions can be dissociated in a trapped ion mobility spectrometry (TIMS) device prior to mobility separation in a commercial timsTOF. All generated product ions were distributed throughout the mobility dimension and this separation enabled deconvolution of complex tandem mass spectra and could enable facile pseudo-MS<sup>3</sup> interrogation of generated product ions with the downstream quadrupole and collision cell. A second activation step improves sequence coverage because the most labile bonds have been depleted during the first dissociation and subsequent dissociation events are more evenly distributed throughout the product ion backbone. In this work, we explore the potential of this mobility-assisted pseudo-MS<sup>3</sup> (MAP) method on a commercial timsTOF and timsTOF Pro 2. We demonstrate that while MAP only generates 92% of the sequence coverage of the most effective MS/MS technique, it accomplished this feat in 1.5 mins and could be facilely integrated with liquid chromatographic separations.</p>
Data from: Remote neurostimulation through an endogenous ion channel using a near infrared light-activatable nanoagonist
<p>The development of noninvasive approaches to precisely control neural activity in mammals is highly desirable. Here we utilized the ion channel TRPA1 as a proof of principle, demonstrating remote near-infrared (NIR) activation of endogenous channels in the neural structures of living mice through an engineered nanoagonist. This achievement enables specific neurostimulation in wild-type, non-genetically modified mice. Initially, target-based screening identified flavins as photopharmacological agonists, allowing for the photoactivation of TRPA1 in sensory neurons upon UVA/blue light illumination. Subsequently, upconversion nanoparticles (UCNPs) were customized with an emission spectrum aligned to flavin absorption and conjugated with flavin adenine dinucleotide, creating a nanoagonist capable of NIR activation of TRPA1. Following the intrathecal injection of the nanoagonist, noninvasive NIR stimulation allows precise bidirectional control of nociception in mice through the remote activation of spinal TRPA1. This study demonstrates a noninvasive NIR neurostimulation method with the potential for adaptation to various endogenous ion channels and neural processes by combining photochemical toolboxes with customized UCNPs.</p>
3D micro/nano-CT datasets of sandstone rock, lithium-ion battery, and fuel cell used for testing P3T-Net
<p>These are the datasets used for training and testing P3T-Net for 3D unpaired domain transfer in .tif format. Images can be directly opened with ImageJ, Avizo, Python, Matlab, etc.</p> <p>Dataset contains overall 8 3D images of 4 cases. Each case contains images from the target domain and source domain. </p> <p>Case 1. Target domain: micro-CT image of a 9-hour long scan of a sandstone (voxel size: 2.15um); Source domain: micro-CT image of a 7-minute fast scan of a sandstone (voxel size: 2.15um).</p> <p>Case 2. Target domain: micro-CT image of a 7-hour long scan of a sandstone (voxel size: 3.28um); Source domain: synchrotron micro-CT image of a 24-second fast scan of a sandstone (voxel size: 6.75um).</p> <p>Case 3. Target domain: nano-CT image of a dual-mode scan of Lithium-ion battery cathode (voxel size: 128nm); Source domain: three nano-CT images of a single-mode scan of lithium-ion battery cathode (two absorption and one phase mode) (voxel size: 128nm).</p> <p>Case 4. Target domain: micro-CT image of a 3-hour long scan of a fuel cell (voxel size: 2.25um); Source domain: micro-CT image of a 10-minute fast scan of a fuel cell (voxel size: 2.25um).</p> <p>For any further questions or requirements, please contact kunning.tang@unsw.edu.au.</p>
Initial model and Molecular Dynamics trajectory of WGR domain of PARP2 with ZN ions
<div>Files:</div> <div>1. Initial model of PARP2 WGR domain (based on PDB entry: 6F5B) with two sites potentially capable of binding zinc ions: one formed by residues E97, C98, H160 and another - by residues H106, C109, E138</div> <div>2. PARP2 WGR domain with Zn ions bound after energy minimization.</div> <div>3. 400 ns MD trajectory of PARP2 WGR domain with Zn ions.</div>
Fig. 3 in Effect Of Zinc And Cadmium Ions On Histostructure Of Antennal Glands Of Marbled Crayfish Procambarus Fallax (Hagen, 1870) F. Virginalis (Decapoda)
Fig. 3. Antennal gland of marbled crayfish under influence of zink (40х).
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