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26 results for “Hydrogenase”
Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF
<p>The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below).</p> <p>The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs.</p> <p>The top folder contains "analysis.xlsx" electronic spreadsheet that summarizes all the numerical results for absolute and relative electronic energy values, internal coordinates, calculated and scaled vibrational frequencies for diatomic stretching modes. The details of developing scaled quantum forcefields as a function of level of theory and model composition are also given.<br> The schematic structural definitions are given in the "models.pdf" file and keys for abbreviations are provided in "symbols.txt" file.<br> </p>
Reversible H2 oxidation and evolution by hydrogenase embedded in a redox polymer film
<p>This data set contains the source data of the nature catalysis manuscript NATCATAL-20033655A.</p> <p>All files are named according to the respective figure numbers of the manuscript. </p>
Reversible H2 oxidation and evolution by hydrogenase embedded in a redox polymer film
<p>This Upload contains the source data sets of all measurements shown in the Nature Catalysis manuscript NATCATAL-20033655A.</p> <p>All folder and file names correspond to the respective figure numbers of the manuscript.</p>
Electrochemical data plotted in A. Fasano, V. Fourmond and C. Léger, « Outer-sphere effects on the O2 sensitivity, catalytic bias and catalytic reversibility of hydrogenases », Chem. Sc. (2024). doi: 10.1039/D4SC00691G
<p>Text files of the electrochemical data plotted in A. Fasano, V. Fourmond and C. Léger, « Outer-sphere effects on the O2 sensitivity, catalytic bias and catalytic reversibility of hydrogenases », Chem. Sc. (2024) (<a href="http://dx.doi.org/10.1039/D4SC00691G" target="_blank" rel="noopener">doi: 10.1039/D4SC00691G)</a></p>
Electrochemical data shown in A. Fasano, A. Jacq-Bailly, J. Wozniak, V. Fourmond, and C. Léger, « Catalytic Bias and Redox-Driven Inactivation of the Group B FeFe Hydrogenase CpIII », ACS Catalysis (2024). doi: 10.1021/acscatal.4c01352
<p>Text file of all the electrochemical data shown in the following paper: A. Fasano, A. Jacq-Bailly, J. Wozniak, V. Fourmond, and C. Léger, « Catalytic Bias and Redox-Driven Inactivation of the Group B FeFe Hydrogenase CpIII », ACS Catalysis (2024). <a href="dx.doi.org/10.1021/acscatal.4c01352" target="_blank" rel="noopener">doi: 10.1021/acscatal.4c01352</a></p>
Electrochemical data plotted in A. Fasano, C. Guendon, A. Jacq-Bailly, A. Kpebe, J. Wozniak, C. Baffert, M. del Barrio, V. Fourmond, M. Brugna, C. Léger , « A chimeric NiFe hydrogenase heterodimer to assess the role of the electron transfer chain in tuning the enzyme's catalytic bias and oxygen tolerance », J. Am. Chem. Soc. 145, 36, 20021–20030 (2023). doi: 10.1021/jacs.3c06895
<p>Text file of all the electrochemical data shown in the following paper: A. Fasano, C. Guendon, A. Jacq-Bailly, A. Kpebe, J. Wozniak, C. Baffert, M. del Barrio, V. Fourmond, M. Brugna, C. Léger , « A chimeric NiFe hydrogenase heterodimer to assess the role of the electron transfer chain in tuning the enzyme's catalytic bias and oxygen tolerance », J. Am. Chem. Soc. 145, 36, 20021–20030 (2023). <a href="dx.doi.org/10.1021/jacs.3c06895" target="_blank" rel="noopener">doi: 10.1021/jacs.3c06895</a></p>
Raw diffraction data for [NiFeSe] hydrogenase pressurized with Kr gas - dataset wtKr1A
<p>Diffraction data measured at ESRF beamline ID29 on October 2, 2017.</p> <p>Image files are uploaded in blocks of gzip-compressed cbf files.</p> <p> </p>
Raw diffraction data for [NiFeSe] hydrogenase pressurized with Kr gas - dataset wtKr1
<p>Diffraction data measured at ESRF beamline ID30A-3 on September 27, 2017.</p>
Raw diffraction data for [NiFeSe] hydrogenase G491S variant pressurized with O2 gas - dataset G491S-O2
<p>Diffraction data measured at ESRF beamline ID29 on October 2, 2017.</p> <p>Image files are uploaded as blocks of cbf files in gzip-compressed tar files.</p>
Raw diffraction data for [NiFeSe] hydrogenase G491A variant pressurized with O2 gas - dataset G491A-O2-HD
<p>Diffraction data measured at ESRF beamline ID30B on April 8, 2018.</p> <p>Image files are uploaded in blocks of gzip-compressed cbf files.</p>
Reversible H2 Oxidation and Evolution by Hydrogenase Embedded in a Redox Polymer Film - Original Data
<p>Original data files of the Nature catalysis manuscript submission NATCATAL-20033655A. The data is named according to the corresponding figure captions of teh manuscript main text and the supporting information. A text document lists the figure titles that corresponds to the figure numbers. Fig1, Scheme S1, Scheme S2, FigS 51 are general schemes without any underlying data and are, therefore, not listed here.</p>
Mechanistic principles of hydrogen evolution in the membrane-bound hydrogenase
<p>Optimized coordinates of DFT models of the [NiFe] active-site from the membrane-bound hydrogenase</p> <p>Table of contents<br>1. Ni-SIa state<br>2. Ni-L and Ni-C state<br>3. Ni-R state<br>4. Ni-SIa state (with His75+)<br>5. Ni-L and Ni-C state (with His75+)<br>6. Ni-R state (with His75+)<br>7. [NiFe] active-site from DvMF in the Ni-R state (Geometries optimized using various DFT functional)</p>
Dataset: Mesoporous Electrodes Enhance the Electrocatalytic Performance of [FeFe]-Hydrogenase
<p>Dataset for: <a href="https://doi.org/10.1002/anie.202416658">https://doi.org/10.1002/anie.202416658</a> </p> <p> </p>
Electrochemical data shown in A. Fasano, C. Baffert, C. Schumann, G Berggren, J. Birrell, V. Fourmond, C. Léger, "Kinetic modeling of the reversible or irreversible electrochemical responses of FeFe-hydrogenases", J. Am. Chem. Soc 146, 2, 1455–1466 (2024) doi: 10.1021/jacs.3c10693
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Data for "Covalent functionalization of CdSe quantum dot films with molecular [FeFe] hydrogenase mimics for light-driven hydrogen evolution"
<p>This dataset contains UV/Vis absorption and photoluminescence spectra, AFM and SEM data, FT-IR, XPS, and XRF characterization, and data on photocatalytic hydrogen evolution.</p>
Raw diffraction images of [NiFe]-hydrogenase maturation factor HypD from Aquifex aeolicus (C360S mutant)
<p>HypD is one of the maturation factors of [NiFe]-hydrogenase and can form a complex with other maturation factors (Muraki <em>et al.</em>, 2019). </p> <p>We used datasets to investigate the protocol of detecting polymorphs using Hierarchical clustering (Acta D., submitted). All diffraction datasets were collected at BL45XU, SPring-8, using an automated data collection system <em>ZOO</em>. From six crystals, datasets were collected from each one using a continuous helical scan scheme for 360º oscillation with the following experimental parameters; Beam size: 20 µm × 20 µm, Wavelength: 1.0000 Å, Total dose/crystal: 10 MGy, Detector: EIGER X 9M (DECTRIS Co. Ltd.). All crystals belonged to space group P212121 with unit cell parameters roughly corresponding to a=60.0, b=62.6, c=97.6 Å.</p>
A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase
<p>Data underlying the figures in the publication “A Dual Anchoring Strategy for the Directed Evolution of Improved Artificial Transfer Hydrogenases Based on Carbonic Anhydrase”, published in <em>ACS Cent. Sci. </em><em><strong>2021</strong></em><em>, 7, 11, 1874–1884.</em></p> <p><a href="https://pubs.acs.org/doi/full/10.1021/acscentsci.1c00825">https://pubs.acs.org/doi/full/10.1021/acscentsci.1c00825</a></p> <p>Table of contents:</p> <p><strong>1. Triplicates_20210118-YC-NCCR.xlsx</strong>: Experimental data for <em>Figures 3e</em>.</p> <p><strong>2. HRMS_Data.pdf</strong>: HRMS data for <em>Table 3</em>.</p> <p><strong>3. Table4_Raw.xlsx</strong>: Raw data for <em>Table 4</em>.</p> <p><strong>4. Table1_Table2_Raw.xlsx</strong>: HRMS data for <em>Table 1</em> and <em>Table 2</em>.</p> <p><strong>5. Preparative.xlsx</strong>: Raw data for <em>Table 2, </em>entries 10 and 11.</p>
Raw data supporting: Augmenting the Performance of Hydrogenase for Aerobic Photocatalytic Hydrogen Evolution via Solvent Tuning
<p>Raw experimental data supporting the article "Augmenting the Performance of Hydrogenase for Aerobic Photocatalytic Hydrogen Evolution <em>via</em> Solvent Tuning"</p>
Raw diffraction data for [NiFeSe] hydrogenase pressurized with O2 gas - dataset wtO2
<p>Diffraction data measured at ESRF beamline ID29 on October 2, 2017.</p> <p>Image files are uploaded in blocks of gzip-compressed cbf files.</p>
Raw diffraction data for [NiFeSe] hydrogenase G491A variant pressurized with O2 gas - dataset G491A-O2
<p>Diffraction data measured at ESRF beamline ID30A-3 on September 27, 2017.</p> <p>N.B. Image files 1416-1419 are damaged and cannot be used for integration.</p>
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