cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.17029778.v4
title: Supporting data for publication: The Activation of Glycyl Radical Enzymes – Multiscale Modelling Insights into Catalysis and Radical Control in Pyruvate Formate-Lyase Activating Enzyme

description: Supporting data for the publication "The Control Mechanisms of Activation and Glycyl Radical Formation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme" by Marko Hanzevacki, Anna K. Croft, and Christof M. Jäger including: <br> - Directory PARAMETERS contains subdirectories with force field parameters, initial toplogy and coordinate files for MD simulations for each system: Gly-Peptide-PFL-AE, Gly-radical-Peptide-PFL-AE, S-Ala-Peptide-PFL-AE, R-Ala-Peptide-PFL-AE, Ala-radical-Peptide-PFL-AE, Gly-PFL and Gly-radical-PFL. - Directory DOCKING contains subfolders 1, 2 and 3 with force field parameters, topology and coordinates for best three docking complexes between Gly-C-terminus and PFL-AE. - Additional DOCKING structures for C-terminus docking added (C-TERMINUS-OPEN/CLOSED-DOCKING)<br> - Directory RSE contains Gaussian QM output files used to calculate the RSEs.<br> - Directory ONIOM contains subdirectories with Gaussian ONIOM outputs and pdb files used to calculate the H-abstraction profiles for each system: Gly-Peptide (6 structures), Ala-Peptide (6 structures), Gly-C-terminus (10 structures) and Ala-C-terminus (1 structure).<br>
DOI: 10.6084/m9.figshare.17029778.v3
title: Supporting data for publication: The Activation of Glycyl Radical Enzymes – Multiscale Modelling Insights into Catalysis and Radical Control in Pyruvate Formate-Lyase Activating Enzyme

description: Supporting data for the publication "The Control Mechanisms of Activation and Glycyl Radical Formation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme" by Marko Hanzevacki, Anna K. Croft, and Christof M. Jäger including:<br>- Directory PARAMETERS contains subdirectories with force field parameters, initial toplogy and coordinate files for MD simulations for each system: Gly-Peptide-PFL-AE, Gly-radical-Peptide-PFL-AE, S-Ala-Peptide-PFL-AE, R-Ala-Peptide-PFL-AE, Ala-radical-Peptide-PFL-AE, Gly-PFL and Gly-radical-PFL.- Directory DOCKING contains subfolders 1, 2 and 3 with force field parameters, topology and coordinates for best three docking complexes between Gly-C-terminus and PFL-AE.<br>- Directory RSE contains Gaussian QM output files used to calculate the RSEs.<br>- Directory ONIOM contains subdirectories with Gaussian ONIOM outputs and pdb files used to calculate the H-abstraction profiles for each system: Gly-Peptide (6 structures), Ala-Peptide (6 structures), Gly-C-terminus (10 structures) and Ala-C-terminus (1 structure).<br>
DOI: 10.5281/zenodo.6639484
title: Falco femoralis decontaminated gx

description: .
DOI: 10.5281/zenodo.6639483
title: Falco femoralis decontaminated gx

description: .
DOI: 10.6084/m9.figshare.15062619
title: Seasonal Feeding in a Fasting Mammal: Raw Data and Novel Code

description: Novel code and raw data for Public data accessibility of the manuscript: Intra-seasonal variation in feeding rates and diel foraging behavior in a seasonally fasting mammal, the humpback whale
DOI: 10.3886/e172281
title: E-cigarette Taxes by State and County, United States, 2010-2020

description: By April 2020, more than half of states had enacted e-cigarette taxes. However, unlike cigarettes, which are generally taxed on a per-pack basis, e-cigarette tax schemas vary by state. States may introduce taxes on liquids or containers, tax wholesale prices, or use other sales taxes, making it difficult to compare e-cigarette tax rates across states and to understand the magnitude of e-cigarette taxes relative to cigarette taxes.<br><br>The purpose of this study was to create and publish a database of standardized e-cigarette tax rates at the state and local levels. Using e-cigarette sales data from the NielsenIQ Retail Scanner Data (NRSD), as well as e-cigarette product characteristics collected from Internet searches and visits to e-cigarette retailers, we developed a dataset of standardized quarterly e-cigarette excise taxes, measured as an average tax rate per milliliter (mL) of fluid.<br><br>The available data file includes 3 tables:<br>1. E-cigarette Taxes by State/County from 2010 to 2020, 35% Retailer Markup, Time-Invariant Tax Units<br>2. E-cigarette Taxes by State/County from 2010 to 2020, 20% Retailer Markup, Time-Invariant Tax Units<br>3. E-cigarette Taxes by State/County from 2010 to 2020, 35% Retailer Markup, Time-Varying Tax Units<br><br>More information about the methodology of the study can be found in the following article: Cotti C, Nesson E, Pesko MF, et al. Standardising the measurement of e-cigarette taxes in the USA, 2010–2020. Tobacco Control. Published Online First: 15 December 2021. doi: 10.1136/tobaccocontrol-2021-056865
description: United States. Smallest Geographic Unit: State and County
DOI: 10.5517/ccdc.csd.cc29fdtz
title: CCDC 2128051: Experimental Crystal Structure Determination

description: Related Article: Prasanta Kumar Bhaumik, Rosa M. Gomila, Antonio Frontera, Samia Benmansour, Carlos J. Gómez-García, Shouvik Chattopadhyay|2022|New J.Chem.|46|11286|doi:10.1039/D2NJ00614F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29df7d
title: CCDC 2127103: Experimental Crystal Structure Determination

description: Related Article: Irene Ling, Cameron L. Campbell, Alexandre N. Sobolev, Scott J. Dalgarno|2022|CrystEngComm|24|4201|doi:10.1039/D2CE00459C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bk569
title: CCDC 2161450: Experimental Crystal Structure Determination

description: Related Article: Bao-Li Chen, Yan-Mei Sun, Hua Xiang, Mu-Xiong Lin, Jian-Han Li, Yong-Liang Huang|2022|New J.Chem.|46|11021|doi:10.1039/D2NJ01250B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bqt2z
title: CCDC 2166871: Experimental Crystal Structure Determination

description: Related Article: Qingbo An, Siqi Bao, Xiao Li, Jing Sun, Zhongmin Su|2022|New J.Chem.|46|11377|doi:10.1039/D2NJ02015G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v125
title: CCDC 2021016: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v136
title: CCDC 2021017: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v147
title: CCDC 2021018: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v158
title: CCDC 2021019: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v169
title: CCDC 2021020: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v19d
title: CCDC 2021023: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v1bf
title: CCDC 2021024: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v18c
title: CCDC 2021022: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc25v17b
title: CCDC 2021021: Experimental Crystal Structure Determination

description: Related Article: Mariana Darii, Ecaterina S. Beleaev, Victor Ch. Kravtsov, Paulina Bourosh, Yurii Chumakov, Jürg Hauser, Silvio Decurtins, Shi-Xia Liu, Olga Sultanova, Svetlana G. Baca|2022|New J.Chem.|46|11404|doi:10.1039/D2NJ01655A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.6639983
title: Datasets - Core-periphery Models for Hypergraphs

description: Contains data for "Core-periphery Models for Hypergraphs" to be presented at KDD 2022.
DOI: 10.5281/zenodo.5943043
title: Datasets - Core-periphery Models for Hypergraphs

description: Contains data for "Core-periphery Models for Hypergraphs" to be presented at KDD 2022.
DOI: 10.25547/khwh-6125
title: "Enough! or too much": the functions of media interaction in William Blake's composite designs

description: &lt;p&gt;Visual art and written text have been described as historical sisters, linguistic twins and warlike enemies. These attempts to exclusively define the capabilities of each medium are inherently limited, contradictory and inaccurate. A better understanding of their individual capability and cooperative possibility can be achieved by examining the ways in which each functions in relation to the other on the composite page. William Blake&#39;s designs provide an excellent arena in which the functional interaction between the arts can be observed. Blake&#39;s visual additions to the poetry of Thomas Gray, Robert Blair and Edward Young demonstrate that the visual image is capable of interrupting the stability of exclusive textual meaning. However, this does not undermine the capability of either medium to assert meaningful possibility. Rather, the excess of Blake&#39;s visual imagery amidst another&#39;s poetic page produces a pluralisation of media and representative potential that avoids the extremes of hierarchical definition and all-inclusive meaninglessness. In contrast, Blake&#39;s own composites feature visual art and textual expression that both contribute to an overall evasion of definitive interpretation. However, their unpredictable interrelations and inconsistencies amplify and distort one another on the composite page, sustaining a relationship that is neither exclusively harmonic nor discordant. Thus, the non-synthetic &quot;marriage&quot; of contrary states that provides the subject matter of the Songs and the Marriage is also an accurate model for the overall relationship between visual art and text in Blake&#39;s designs. A consideration of historical context reveals the contradictory currents that direct and antagonise Blake&#39;s designs and suggests that the perception of the relationship between the &quot;Sister Arts&quot; often depends on such temporal conditions. While acknowledging the limitations imposed by historical circumstance, this study also recognises that late eighteenth-century uncertainties encourage innovative reconceptualisations of composite interaction. In both form and content, Blake&#39;s designs contain yet contend with a variety of perspectives, and are invaluable examples of the individual and interactive plenitude that visual art and text are capable of. Overall, Blake&#39;s work highlights the unique role that the multi-media space plays in creative and critical efforts to understand the functional capability of each representative medium.&lt;/p&gt;
DOI: 10.6084/m9.figshare.20063096
title: Data table

description: Raw data used for the statistical analyses to compare two forests with different soil water availability.
DOI: 10.6084/m9.figshare.20063096.v1
title: Data table

description: Raw data used for the statistical analyses to compare two forests with different soil water availability.
DOI: 10.5281/zenodo.6604586
title: Combined BTO Environmental Annealed

description: cropped and FFT datasets for BTO environmental BF images
DOI: 10.5281/zenodo.6604585
title: Combined BTO Environmental Annealed

description: cropped and FFT datasets for BTO environmental BF images
DOI: 10.6069/gxkd-es83
title: The global Proteome and Ubiquitinome of bacterial and viral co-infected Bronchial Epithelial Cells

description: Viral infections facilitate bacterial trafficking to the lower respiratory tract resulting in bacterial viral co infections. Bacterial dissemination to the lower respiratory tract is enhanced by influenza A virus induced epithelial cell damage and dysregulation of immune responses. Epithelial cells act as the first line of defense and detect pathogens by a high variety of pattern recognition receptors. The post translational modification ubiquitin is involved in almost every cellular process. Moreover, ubiquitination contributes to the regulation of host immune responses, influenza A virus uncoating and transport within host cells. We applied proteomics with a special focus on ubiquitination to assess the impact of single bacterial and viral as well as bacterial viral co-infections on bronchial epithelial cells. We used Tandem Ubiquitin Binding Entities to enrich polyubiquitinated proteins and assess changes in the ubiquitinome. Infecting 16HBE cells with Streptococcus pyogenes led to an increased abundance of proteins related to mitochondrial translation and energy metabolism in proteome and ubiquitinome. In contrast, influenza A virus infection mainly altered the ubiquitinome. Co-infections had no additional impact on protein abundances or affected pathways. Changes in protein abundance and enriched pathways were assigned to imprints of both infecting pathogens.
DOI: 10.5281/zenodo.6638519
title: Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification: Active Space Orbitals

description: The orbitals (in Molden format) used to perform FCI-FRI calculations on the oxo-Mn(salen) complex described in our manuscript, Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification, available on arxiv.
DOI: 10.5281/zenodo.6638518
title: Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification: Active Space Orbitals

description: The orbitals (in Molden format) used to perform FCI-FRI calculations on the oxo-Mn(salen) complex described in our manuscript, Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification, available on arxiv.
DOI: 10.22003/xfel.eu-data-002884-00
title: Charge density wave domain fluctuations in a free-standing YBa2Cu3O6+x nanosheet explored by Anomalous Small-angle X-ray Photon Correlation Spectroscopy
DOI: 10.34683/sr1744
title: StoneRounds Case: SR1744
title: XL Retinitis Pigmentosa

description: StoneRounds Case SR1744 was diagnosed with XL Retinitis Pigmentosa likely caused by mutations in the gene: RP2.
DOI: 10.6084/m9.figshare.20063324
title: Enem Dataset from 2013 to 2019

description: Student-level dataset encompassing ENEM exams taken from 2013 to 2019.
DOI: 10.5281/zenodo.4541510
title: Genomic resequencing data in the northern bottlenose whale, Hyperoodon ampullatus

description: This dataset contains resequencing data used in our northern bottlenose whale genomics research. In this project, we analyzed population structure, demographic history, and signatures of selection. Source code for genomic analyses is available at github.com/edegreef/NBW-resequencing. Data uploaded here contain: <strong>NBW_all_variantcalls.vcf.gz</strong> - All variant calls, including both indels and SNPs <strong>NBW_SNPS_unfiltered.vcf.gz </strong>- Unfiltered SNPs <strong>NBW_SNPS_filtered_population_analyses.vcf.gz</strong> - Filtered SNPs for population analyses. Filtered for quality (removed qual &lt; 20, mq &lt; 30, qd &lt; 2, missingness &gt; 0.4), biallelic sites, autosomes, removed structural variants, minor allele count 2, minimum scaffold length 50kb, and sites in Hardy-Weinberg Equilibrium <strong>NBW_SNPS_filtered_pruned_population_analyses.vcf.gz</strong> - Additionally LD-pruned with r2 &gt; 0.5 <strong>NBW_SNPS_filtered_demography_analyses.vcf.gz</strong> - Filtered SNPs for demography analyses. Filtered for quality, biallelic sites, autosomes, removed structural variants, minimum scaffold length 100kb, and sites in Hardy-Weinberg Equilibrium <strong>NBW_SNPS_filtered_imputed_haplotype_analyses.vcf.gz</strong> - Filtered and imputed SNPs for haplotype analyses. Filtered for quality, biallelic sites, autosomes, removed structural variants, max-missingness 0.1, minor allele count 2, minimum scaffold length 50kb. <strong>NBW_SNPS_filtered_Xchr.vcf.gz</strong> & <strong>NBW_SNPS_filtered_Ychr_males.vcf.gz</strong> - Filtered SNPs on X & Y chr. Filtered for quality, non-biallelic sites, removed structural variants, minor allele count 2, minimum scaffold length 50kb.
DOI: 10.6084/m9.figshare.3761562.v2248
title: Online Labour Index: Measuring the Online Gig Economy for Policy and Research

description: Data repository for the data underlying the Online Labour Index. See http://ilabour.oii.ox.ac.uk online-labour-index/ for details.
DOI: 10.34683/sr2310
title: StoneRounds Case: SR2310
title: Malattia Leventinese

description: StoneRounds Case SR2310 was diagnosed with Malattia Leventinese likely caused by mutations in the gene: EFEMP1.