Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
182
datasets available to search
ShareScore release 0.9.0
Dataset results
182 results for “Cations”
IR data of the compounds published in "Bioinspired Nucleophilic Attack on a Tungsten-Bound Acetylene: Formation of Cationic Carbyne and Alkenyl Complexes"
Open the record for dataset details and reuse information.
Data for: Cationic Polaron Delocalization in Porphyrin Nanoribbons
<p>The xyz coordinates for the calculated geometries (B3LYP/6-31G*) of radical cations <strong>P<em>N</em></strong><strong><sup>·+</sup></strong> for <em>N</em> = 1, 2, 3, 4, 6, 10, 14 and 18.</p>
Ano4 as a Ca2+ dependent cation channel
<p>Figure 1, Figure 2, Figure 3, Figure 4, Figure 5 Supp (Supplemental information 1-7)</p> <p>2nd revision </p>
Raw data for the article: Synthesis of aminyl biradicals by base-induced Csp3-Csp3 coupling of cationic azo dyes
<p>RAW DATA FOR THE ARTICLE</p> <p>TITLE: Synthesis of aminyl biradicals by base-induced Csp3-Csp3 coupling of cationic azo dyes</p> <p>AUTHORS: Yizhu Liu, Paul Varava, Alberto Fabrizio, Leonard Y. M. Eymann, Alexander G. Tskhovrebov, Ophélie Marie Planes,<br> Euro Solari, Farzaneh Fadaei-Tirani, Rosario Scopelliti, Andrzej Sienkiewicz, Clémence Corminboeuf, and Kay Severin</p> <p><br> JOURNAL: Chemical Science 2019</p> <p>DOI: 10.1039/c9sc01502g</p> <p>Names of folders correspond to the compound number in the article.<br> </p>
Influence of environmental conditions on the fusion of cationic liposomes with living mammalian cells
<p>Lipid-based nanoparticles, also called vesicles or liposomes, can be used as carriers for drugs or many types of biological macromolecules including DNA and proteins. Efficiency and speed of cargo delivery are especially high for carrier vesicles that fuse with the cellular plasma membrane. This occurs for lipid mixture containing equal amounts of the cationic lipid DOTAP and a neutral lipid with an additional few percent of an aromatic substance. The fusion ability of such particles depends on lipid composition with phosphoethanolamine (PE) lipids favoring fusion and phosphatidyl-choline (PC) lipids endocytosis. Here we examined the effects of temperature, ionic strength, osmolality, and pH on fusion efficiency of cationic liposomes with Chinese hamster ovary (CHO) cells. The phase state of liposomes was analyzed by small angle neutron scattering (SANS). Our results showed that PC containing lipid membranes were organized in the lamellar phase. Here, fusion efficiency depended on buffer conditions and remained vanishingly small at physiological conditions. In contrast, SANS indicated the coexistence of very small (~ 50 nm) objects with larger, most likely lamellar structures for PE containing lipid particles. The fusion of such particles to cell membranes occurred with very high efficiency at all buffer conditions. We hypothesize that the altered phase state resulted in a highly reduced energetic barrier against fusion.</p>
Revisiting the allosteric regulation of sodium cation on the binding of adenosine at the human A2A adenosine receptors: insights from Supervised Molecular Dynamics (SuMD) simulations.
<p><strong>SuMD trajectories Videos </strong></p> <p> </p> <p><strong>Video 1: </strong>Sodium binding pathway on the antagonist-bound state of A<sub>2A</sub>R.</p> <p>The video is composed of four synchronized and animated panels that depict the molecular trajectory obtained by the SuMD simulation considering different aspects of the simulation. The time evolution is reported in a nanosecond. In the first panel (upper-left), the molecular representation of the macromolecular system is shown. The A<sub>2A</sub>R antagonist-bound state backbone is represented by the ribbon style (cyan colour) and the residues within 4 Å of sodium ion during the entire simulation are dynamically shown. Na<sup>+</sup> is rendered showing its VdW volume in yellow. In the second panel (upper-right), the dynamic distance of sodium center of mass (CM) from the A<sub>2A</sub>R allosteric binding site during the trajectory is reported. In the third panel (lower-left), the MMGBSA energy profile is reported. The animated red circle highlights the value of the corresponding frame. The trend is depicted by a continuous black line obtained by smoothing the raw data (grey circles) using a Bezier curve procedure. In the fourth panel (lower-right) cumulative electrostatic interactions are reported for the 15 A<sub>2A</sub>R residues most contacted by sodium during the whole simulation.</p> <p> </p> <p><strong>Video 2: </strong>Adenosine different binding pathways collection on the two relevant states of A<sub>2A</sub>R</p> <p>The video is composed of two panels, which summarizes the recognition process of the adenosine agonist, sampled by means of the supervised molecular dynamics methodology, in the two pharmacologically relevant states of the receptor. In particular, on the right side are shown simultaneously all ten replicas collected starting from the agonist-bound conformation of the A<sub>2A</sub>R (pink ribbon). The meta-binding site located at the level of the ECL2 and the orthosteric binding site were highlighted. On the left side are represented simultaneously all ten replicas collected starting from the antagonist-bound conformation of the A<sub>2A</sub>R (cyan ribbon). The meta-binding site located at the level of the ECL2 and the extracellular receptor vestibule were highlighted.</p> <p> </p> <p><strong>Video 3: </strong>Adenosine binding pathway on the agonist-bound state of A<sub>2A</sub>R.</p> <p>The video is composed of four synchronized and animated panels that depict the molecular trajectory obtained by the SuMD simulation considering different aspects of the simulation. The time evolution is reported in a nanosecond. In the first panel (upper-left), the molecular representation of the macromolecular system is shown. The A<sub>2A</sub>R agonist-bound state backbone is represented by the ribbon style (pink colour) and the residues within 4 Å of sodium ion during the entire simulation are dynamically shown. Adenosine molecule is rendered by orange carbon atoms and by a transparent surface. In the second panel (upper-right), the dynamic distance of agonist center of mass (CM) from the A<sub>2A</sub>R allosteric binding site during the trajectory is reported. In the third panel (lower-left), the MMGBSA energy profile is reported. The animated red circle highlights the value of the corresponding frame. The trend is depicted by a continuous black line obtained by smoothing the raw data (grey circles) using a Bezier curve procedure. In the fourth panel (lower-right) cumulative electrostatic interactions are reported for the 15 A<sub>2A</sub>R residues most contacted by adenosine during the whole simulation.</p>
High performance cation exchange membranes synthesized via in-situ emulsion polymerization without organic solvents and corrosive acids
<p>Dataset supporting journal publication:</p> <p><strong>Abstract:</strong> The synthesis of cation exchange membranes (CEMs) usually involves using organic solvents and/or sulfonation process. In this study, green and scalable synthesis of high performance CEMs is achieved without organic solvents and sulfonation. The synthesis is carried out via in-situ polymerization of lithium styrene sulfonate in porous support. Different preparation procedures are developed and optimized. Functional sulfonate groups were successfully loaded onto and into the membrane support, as verified by FTIR. Besides, water plays an important role during membrane synthesis. By reducing the amount of water used, the ratio of functional polymers to membrane support in the synthesized CEMs is increased. Therefore, the synthesized CEMs show increased ion exchange capacity (IEC). This is significant because it means that high IEC can be achieved without introducing cation exchange resins to the membranes. Finally, the synthesized membranes demonstrate high desalination performance. This new methodology may shed new light on preparing CEMs in an efficient and eco-friendly way.</p>
Data set Absorption coefficients of Lead Iodine perovskites using 14 different organic cations
<p>Dataset provided as suplementary material of the article published in Solar Energy Material and Solar Cell: https://doi.org/10.1016/j.solmat.2019.110022.</p> <p>File description:The way to obtain the files described below is detailed in the methodology section in the article</p> <p>SALIDA.A-PbI3.Total (A=Ac, Az, Di, Et, Fo, Gu, Hy1, Hy2, Im, Is Me, Pr, Te, Tr)</p> <p>Date files corresponding to the total absorption coefficients for the 14 organic cations labelled as A.</p> <p>First | second column: energy (eV) | 2*absorption coefficient (cm-1)</p>
Data from: Sustainable aerogels based on biobased poly (itaconic acid) for adsorption of cationic dyes
<p>The upload contains data associated with the publication, including raw data in the original file format whenever possible.</p> <p>This work was financially supported by the Lead Agency bilateral a Czech-Polish project provided by the Czech Science Foundation (21-07004K) and National Science Center Poland (CEUS-UNISONO project grant no. 2020/02/Y/ST5/00021).</p>
Research data for the paper: Adsorption Desalination and Cation Exchange of NaCl and CaCl2-water solutions in LTA zeolites
<p>Adsorption isotherms data of water in LTA zeolites (LTA_Si, NaLTA, CaLTA and NaCaLTA) with 0 Salt, 7 molecs/uc NaCl, 21 molecs/uc NaCl, 7 molecs/uc CaCl2, 21 molecs/uc CaCl2.</p> <p>Water adsorption data in MFI zeolite for force field validation</p> <p>Raw data of Radial Distribution Functions (RDFs) in NaLTA (LTA4A), NaCaLTA (LTA5A), CaLTA (LTACa), distances between structure (Oa), extra framework cations (NaCAT, CaCAT), salt cation (Na, Ca), and water (Ospce)</p> <p> </p>
MD data for Ionizable cationic lipids and helper lipids synergistically contribute to RNA packing and protection in lipid-based nanomaterials
<p>The data stored in this repository is part of the journal article: Zimmer, D. N., Schmid, F., & Settanni, G. (2024). Ionizable Cationic Lipids and Helper Lipids Synergistically Contribute to RNA Packing and Protection in Lipid-Based Nanomaterials. <em>The Journal of Physical Chemistry B</em> <a href="https://doi.org/10.1021/acs.jpcb.4c05057" target="_blank" rel="noopener">https://doi.org/10.1021/acs.jpcb.4c05057</a></p> <p> </p> <p>Data of multiscale simulations of DLinDMA:DOPE:Cholesterol, DLinDMA:DSPC:Cholesterol, DLinDAP:DOPE:Cholesterol and DLinDAP:DSPC:Cholesterol in the presence of RNA. For each formulation, data is provided with different coarse-grained parameterizations (generic, adapted) and differents treatments of the RNA (ELN, noELN). Provided are the first and the final frame of each run, the associated topologies, and the respective gromacs input files.</p> <p><strong>> M_PE, M_PC, P_PE, P_PC</strong></p> <p>DLinDMA:DOPE:Cholesterol, DLinDMA:DSPC:Cholesterol, DLinDAP:DOPE:Cholesterol and DLinDAP:DSPC:Cholesterol in presence of a 40mer RNA fragment. </p> <ul> <li>cg_<strong>generic</strong>+aa: <ul> <li>cg: 2 microsecond production run based on a generic MARTINI parametrization <ul> <li>md_0.gro: first frame</li> <li>md_10.gro: final frame </li> <li>cg_rna_bilayer.top: Topology of the system</li> <li>cg_DLD{M/P}_lipid.itp: generic MARTINI topology of DLinDMA/DLinDAP</li> <li>martini_v2.0_CHOL_02.itp, martini_v2.0_DSPC_01.itp, martini_v2.0_ions, martini_v2.1.itp, martini_v2.1-dna.itp: Several MARTINI topology files for molecules not included in MARTINI</li> <li>Nucleic_A.itp or Nucleic_A_eln.itp: Topology of the RNA fragment for MARTINI</li> </ul> </li> <li>aa: 300/600 nanosecond production run based on CHARMM36 <ul> <li>md_0.gro: first frame</li> <li>md_60.gro: final frame </li> <li>backmapped.top: Topology of the system (including the parametrization of DLinDMA/DLinDAP)</li> <li>CHOL.itp, DOPE.itp, DSPC.itp, 40mer_autopsf.itp: topology files for Cholesterol, DOPE, DSPC and RNA fragment as they are not part of the standard molecules in CHARMM36.</li> </ul> </li> <li>ELN and noELN indicate presence or absence of an elastic network to fix the structure of the RNA during the cg runs. </li> <li>cgmdp: Gromacs input files for the cg runs</li> <li>aamdp: Gromacs input files for the aa runs</li> </ul> </li> <li>cg_<strong>adapted</strong>+aa: <ul> <li>cg: starting and ending frame of a 2 microsecond production run based on an adapted MARTINI parametrization <ul> <li>md_0.gro: first frame</li> <li>md_10.gro: final frame </li> <li>cg_rna_bilayer.top: Topology of the system</li> <li>martini_v2.0_DIDMA_20 or martini_v2.0_DIDAP_20: generic MARTINI topology of DLinDMA/DLinDAP</li> <li>martini_v2.0_CHOL_02.itp, martini_v2.0_DSPC_01.itp, martini_v2.0_ions, martini_v2.1-dna_cr1_POL_NACL.itp: Several MARTINI topology files for molecules not included in MARTINI</li> <li>Nucleic_A.itp or Nucleic_A_eln.itp: Topology of the RNA fragment for MARTINI</li> </ul> </li> <li>aa: 300/600 nanosecond production run based on CHARMM36 <ul> <li>md_0.gro: first frame</li> <li>md_60.gro: final frame </li> <li>backmapped.top: Topology of the system (including the parametrization of DLinDMA/DLinDAP)</li> <li>CHOL.itp, DOPE.itp, DSPC.itp, 40mer_autopsf.itp: topology files for Cholesterol, DOPE, DSPC and RNA fragment as they are not part of the standard molecules in CHARMM36.</li> </ul> </li> <li>ELN and noELN indicate presence or absence of an elastic network to fix the structure of the RNA during the cg runs. </li> <li>cgmdp: Gromacs input files for the cg runs</li> <li>aamdp: Gromacs input files for the aa runs</li> </ul> </li> </ul>
Raw data for the article "Substrate-Controlled C-H or C-C Alkynylation of Cyclopropanes: Generation of Aryl Radical Cations by Direct Light Activation of Hypervalent Iodine Reagents "
<p>Raw computational, NMR, IR and MS data for the article "Substrate-Controlled C-H or C-C Alkynylation of Cyclopropanes: Generation of Aryl Radical Cations by Direct Light Activation of Hypervalent Iodine Reagents " published in Chemical Science, DOI: </p> <p><a href="https://doi.org/10.1039/D2SC04344K">https://doi.org/10.1039/D2SC04344K</a></p> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Exploring Soil Exchangeable Cations and Auditing the Potential of Phoenix dactylifera and Mangifera indica in CO2 Sequestration into Soil Biomass in a Naturally Occurring Tree Patches Using Infrared Gas Analyzer
<p><em>Soil Exchangeable Cations (EC) were audited, and the potential of economic trees in atmospheric CO2 sequestration into soil biomass was investigated. . The experiment indicated that economic trees are perfect for CO2 sequestration. </em></p>
Concentration of metals and base cations in green stormwater infrastructure soils
<p>Green stormwater infrastructure (GSI) is adopted to reduce the impact of stormwater on urban flooding and water quality issues. Traditional methods use inflow versus outflow metal and base cation concentrations from water samples at inlet and outlet to determine accumulation in GSI basins which can be expensive sometimes. Soil sampling could be a more cost-effective and time-averaged approach in evaluating the accumulation of metals and base cations in GSI compared to the traditional methods. This dataset presents data from twenty-one GSI basins soils located in New York and Pennsylvania, USA. The dataset contains a description of GSI basins considered in the study and the concentration of metals and base cations in those basins. The dataset includes concentrations of 3 base cations (Ca, Mg, Na) and 6 metals (Cd, Cr, Cu, Ni, Pb, and Zn). Various GSI basin characteristics are included in the dataset which includes information such as age of the basins, sources of runoff draining into the GSI basins, and drainage area ratio (ratio of the area draining into a GSI basin to the area of the GSI basin itself).</p>
PDB files of "Characterization of ligand-induced thermal stability of the human organic cation transporter 2 (OCT2)"
<p>The predicted alphafold structure of OCT2 (Uniprot O15244) was embedded in a DPPC model membrane, solvated with TIP3P water and subjected to 250 ns molecular dynamics simulation using the Desmond module of Schroedingers Drug Discovery Suite. The last 150 ns were used for clustering and the cluster with most of the members (cluster0) was selected as a model for OCT2. Based on that (still predicted, but optimised) model we performed docking with various substrates for which we also provide the obtained docking pose. See Publication in Frontiers in Pharmacology (DOI: 10.3389/fphar.2023.1154213) for details and results.</p>
The kinetics and energetics of electron transfer to dimer radical cations
<p>Data files associated with publication titled "The kinetics and energetics of electron transfer to dimer radical cations" <em>J. Phys. Chem. B</em> 2023, 127, 13, 2881–2886</p>
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
<p>Data of a molecular dynamics simulation of the mixed cation and mixed halide perovskite (FAPbI3)0.875(MAPbBr3)0.125 , as well as the end compounds FAPbI3 and MAPbBr3.</p> <p>Related article: </p> <p><em><strong>J. Mater. Chem. A</strong></em>, 2022,<strong>10</strong>, 9592-9603, <a href="https://doi.org/10.1039/D1TA10860C">https://doi.org/10.1039/D1TA10860C</a></p> <p>arXiv:2112.09795 [cond-mat.mtrl-sci] arXiv: 2112.09795 <a href="https://doi.org/10.48550/arXiv.2112.09795">https://doi.org/10.48550/arXiv.2112.09795</a></p>
Time-Resolved XAS Provides Direct Evidence for Oxygen Activation on Cationic Iron in a Bimetallic Pt-FeOx/Al2O3 Catalyst
<p>Open data for "Time-Resolved XAS Provides Direct Evidence for Oxygen Activation on Cationic Iron in a Bimetallic Pt-FeOx/Al2O3 Catalyst" published in ACS Catal. 2021, 11, 11793−11805 <a href="https://doi.org/10.1021/acscatal.1c02795">https://doi.org/10.1021/acscatal.1c02795</a> </p>
Light-induced nanoscale deformation in azobenzene thin film triggers rapid intracellular Ca2+ increase via mechanosensitive cation channels
<p>This dataset contains raw data for a research article: material characterization data of Disperse Red 1 glass, calcium imaging data of Madin Darby Canine Kidney II epithelial cells that express the genetic calcium indicator jRCaMP1b and immunofluorescence stainings of Piezo1-channels and the actin cytoskeleton in the same cell line.</p> <p>Light induced material deformations were conducted with Zeiss LSM 780 confocal microscope with 488 nm wavelength excitation. The generated topographies were analyzed with atomic force microscopy (AFM) and digital holographic microscopy (DHM), and particle image velocimetry (PIV) was used to determine lateral deformations.</p> <p>Calcium imaging was conducted with the same microscope with 561 nm excitation and calcium signals were recorded in response to light induced material deformations (stimulation performed after 10 frames) (Zeiss C Apo 63x/1.20 objective, pixel size 200 nm, frame rate 1.23 sec/fame, channel1: fluorescence emission, channel2: brightfield). Apical stimulations were conducted with Nikon Eclipse FN1 utilizing micromanipulation (pixel size 200 nm, NIR Apo 40x 0.8W DIC N2 objective). Immunofluorescence stainings (in normal conditions (channel1: nuclei, channel2: Piezo1, channel3: jRCaMP1b, channel4: actin) or after cytochalainD treatment showing actin cytoskeleton depolymerization (channel1: nuclei, channel2: ZO1, channel3: jRCaMP1b, channel4: actin)) were imaged with Nikon A1R (SR Apo TIRF 100x/1.49 objective, pixel size 40 nm, Z-step to 99 nm, deconvolution with Huygens Essential)</p>
Contrasting the magnetism in La2−xSrxFeCoO6(x=0,1,2) double perovskites: The role of electronic and cationic disorder
<p>Data sets for original figures in the article 'Contrasting the magnetism in La<sub>2−x</sub>Sr<sub>x</sub>FeCoO<sub>6 </sub>(x=0,1,2) double perovskites: The role of electronic and cationic disorder' published in <a href="https://doi.org/10.1103/PhysRevB.99.184411">Phys. Rev. B <strong>99</strong>, 184411 (2019)</a>. The file name of each xls file corresponds to the figure number in the published article. The files can be opened using the Excel program. If there are sub-figures, or multiple frames in each figure, the data of each sub-figure is stored in separate sheets within one xls file. The files with the file extension 'vesta' can be opened using the freely available program <a href="https://jp-minerals.org/vesta/en/">VESTA</a>.</p>
ScienceDex guides
Understand access before you commit
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.