cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-dc-2011729973
title: Raw diffraction data from a crystal of Toxoplasma gondii GSK3b bound to LY2090314 and disulphide bonded through the C223 residue

description: Toxoplasma gondii and Cryptosporidium species are apicomplexan parasites of significant medical and veterinary importance. Although current therapeutic options for toxoplasmosis and cryptosporidiosis demonstrate notable efficacy, their utility is often compromised by suboptimal efficacy and frequent adverse effects. Moreover, therapeutic alternatives remain limited or nonexistent, particularly for cryptosporidiosis, for which nitazoxanide is currently the only approved treatment. To identify alternative therapeutic options for addressing these health challenges, we performed a phenotypic screening of an FDA-approved drug repurposing library against Toxoplasma. This screening led to the identification of LY2090314 as a potent inhibitor of T. gondii and Cryptosporidium growth in mammalian cells. Through a target deconvolution strategy combining forward genetics, transcriptome sequencing, and computational mutation analysis, we elucidated the parasiticidal mechanism of LY2090314, demonstrating that TgGSK3 kinase is its primary molecular target. We also report the first X-ray crystal structure of LY2090314 bound to TgGSK3, resolved at 2.1 Å, which reveals an interaction mode characteristic of type I ATP-competitive inhibitors. Collectively, our findings highlight a novel drug-target pair, providing a promising foundation for the development of new therapeutics against apicomplexan parasites.
DOI: 10.60893/figshare.jcp.28067360.v1
title: Supplemental Dataset

description: The supplementary material contains the code used to generate and analyze the results of this paper as well as the nucleation trajectories obtained using brute-force and transition path sampling simulations.
DOI: 10.60893/figshare.jcp.28067360
title: Supplemental Dataset

description: The supplementary material contains the code used to generate and analyze the results of this paper as well as the nucleation trajectories obtained using brute-force and transition path sampling simulations.
DOI: 10.60893/figshare.jcp.28021079
title: Supplemental Material

description: Supplemental Material
DOI: 10.60893/figshare.jcp.28087355
title: Supplementary Material

description: Complete data sets
DOI: 10.60893/figshare.jcp.28087355.v1
title: Supplementary Material

description: Complete data sets
DOI: 10.60893/figshare.jcp.28062212
title: Supplementary Material

description: Additional details on the rotations of the HXY and HX wave functions.
The derivation of the integration formulas for HXY and HX.
An electron-proton basis sets combination assessment.
The even-tempered basis set for the symmetry-enforced calculations.
Tests of the rotational formula numerical integration grid.
The molecular geometries employed.
The proton-binding energies and rotational transition energies computed for each molecule.
The multiple linear regression parameters and scaling factors for each molecule.
An alternative scaled Ro-DFT model with system-independent parameters.
Additional references
DOI: 10.60893/figshare.jcp.28062212.v1
title: Supplementary Material

description: Additional details on the rotations of the HXY and HX wave functions.
The derivation of the integration formulas for HXY and HX.
An electron-proton basis sets combination assessment.
The even-tempered basis set for the symmetry-enforced calculations.
Tests of the rotational formula numerical integration grid.
The molecular geometries employed.
The proton-binding energies and rotational transition energies computed for each molecule.
The multiple linear regression parameters and scaling factors for each molecule.
An alternative scaled Ro-DFT model with system-independent parameters.
Additional references
DOI: 10.15468/dl.fd95u2
title: Occurrence Download

description: A dataset containing 2474 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is iNaturalist Research-grade Observations",
 "TaxonKey is Dicerothamnus rhinocerotis (L.fil.) Koek."
 ]
}

 The dataset includes 2474 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0061239-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14615213
title: Raw files generated for Molecular Docking (top 10) and Molecular Dynamics simulation
DOI: 10.5281/zenodo.14615214
title: Raw files generated for Molecular Docking (top 10) and Molecular Dynamics simulation
DOI: 10.5281/zenodo.11246007
title: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal

description: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal manuscript scenario output data, data processing code, and figure generation code.
DOI: 10.5281/zenodo.11244426
title: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal

description: 20240827_Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal manuscript scenario Input xmls, output data, data processing code, Figures, figure generation code.

 

Fig2 revised version
DOI: 10.5281/zenodo.11244427
title: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal
DOI: 10.5281/zenodo.12637441
title: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal

description: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal manuscript scenario output data, data processing code, and figure generation code.
DOI: 10.5281/zenodo.13381829
title: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal

description: 20240827_Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal manuscript scenario Input xmls, output data, data processing code, Figures, figure generation code.
DOI: 10.5281/zenodo.14616250
title: Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal

description: 20240827_Provincial-Level Assessment of Carbon Dioxide Removal to Meet China's 2060 Carbon Neutrality Goal manuscript scenario Input xmls, output data, data processing code, Figures, figure generation code.

 

Fig2 revised version
DOI: 10.48623/aperta.274187
title: Varlık Vergisi Uygulaması: Bursa Örneği

description: Bu çalışmada, 1939 -1945 yılları arasında tüm dünyayı etkisi altına almış olan II. Dünya Savaşı’nın Türkiye’de ortaya çıkardığı ekonomik sorunlara paralel olarak hükümet tarafından uygulamaya konulan Varlık Vergisi’nin Bursa’da ortaya çıkardığı etki ele alınmıştır. Vergi uygulamasının kentte ortaya çıkardığı olağanüstü tablonun bütünüyle değerlendirilmesi noktasında araştırma  süresince soruların tespiti ve cevapların ortaya çıkarılması amacıyla nitel araştırma yöntemleri kullanılmıştır. Bunun yanında  Cumhurbaşkanlığı Devlet Arşivlerinden elde edilen arşiv belgeleri başta olmak üzere, döneme ilişkin resmi kaynaklardan ve yerelde etkili olan pek çok süreli yayından yararlanılmıştır. Konu ile alakalı pek çok telif eser de çalışmada ayrıntılı bir biçimde incelenen kaynaklardan olmuştur.
DOI: 10.6084/m9.figshare.28163420
title: NCHEM-22122509B_Reeketal_FIGSHARE.rar

description: Selective formation of multicomponent structures via the self-assembly of numerous building blocks is ubiquitous in biological systems but challenging to emulate synthetically. More components introduce additional possibilities for kinetic intermediates with trap-state ability, hampering access to desired products. In covalent chemistry, templates, reagents and catalysts are applied to create alternative pathways for desired product formation. Analogously, we enlist<i>exo</i>-templating to mold the formation of large, multicomponent supramolecular structures. Specifically, a charged <b>ring</b>docks at 1,5-dioxynaphthalene stations within <i>exo</i>-functionalized building blocks to promote formation of cuboctahedral Pd<sub>12</sub>L<sub>24</sub> nanospheres via exoskeletal templating. With <i>exo</i>-templating<b> </b><b>ring</b> present, nanosphere formation occurs via small Pd<sub>x</sub>–L<sub>y</sub> oligomers, while in absence a Pd<sub>x</sub>–L<sub>y</sub> polymer resting-state rapidly evolves, from which nanosphere formation occurs slowly. We demonstrate a form of kinetic templating—via intermediate destabilization—resembling properties observed in catalysis. Importantly, unlike typically employed <i>endo</i>-templates, we demonstrate <i>exo</i>-templating is particularly suited for larger, complex self-assembled structures.
DOI: 10.5281/zenodo.14616192
title: Editorial. Promises (Un)fulfilled: Navigating the Gap Between Law, Policy, and Practice to Secure Migrants' Health Rights

description: Editorial piece of: Special Section on 'Distress Migration and the Right to Health', Health and Human Rights, 2024, 26/2.
DOI: 10.5281/zenodo.14616193
title: Editorial. Promises (Un)fulfilled: Navigating the Gap Between Law, Policy, and Practice to Secure Migrants' Health Rights

description: Editorial piece of: Special Section on 'Distress Migration and the Right to Health', Health and Human Rights, 2024, 26/2.
DOI: 10.15151/esrf-dc-2011729981
title: Raw diffraction data from a crystal of Toxoplasma gondii GSK3b bound to LY2090314

description: Toxoplasma gondii and Cryptosporidium species are apicomplexan parasites of significant medical and veterinary importance. Although current therapeutic options for toxoplasmosis and cryptosporidiosis demonstrate notable efficacy, their utility is often compromised by suboptimal efficacy and frequent adverse effects. Moreover, therapeutic alternatives remain limited or nonexistent, particularly for cryptosporidiosis, for which nitazoxanide is currently the only approved treatment. To identify alternative therapeutic options for addressing these health challenges, we performed a phenotypic screening of an FDA-approved drug repurposing library against Toxoplasma. This screening led to the identification of LY2090314 as a potent inhibitor of T. gondii and Cryptosporidium growth in mammalian cells. Through a target deconvolution strategy combining forward genetics, transcriptome sequencing, and computational mutation analysis, we elucidated the parasiticidal mechanism of LY2090314, demonstrating that TgGSK3 kinase is its primary molecular target. We also report the first X-ray crystal structure of LY2090314 bound to TgGSK3, resolved at 2.1 Å, which reveals an interaction mode characteristic of type I ATP-competitive inhibitors. Collectively, our findings highlight a novel drug-target pair, providing a promising foundation for the development of new therapeutics against apicomplexan parasites.
DOI: 10.5281/zenodo.14611512
title: La princesse danoise Leonora Christina. Son autoprésentation de 1673

description: Description:

Lene Schøsler: "La princesse danoise Leonora Christina. Son autoprésentation de 1673", Cahiers FoReLLIS - Formes et Représentations en Linguistique, Littérature et dans les arts de l'Image et de la Scène [En ligne], Tous les numéros en ligne, Des femmes françaises et étrangères à leur écritoire Autour des Archives d’Argenson. 1700-1840, IV. Enquêtes de terrain, mis à jour le : 20/10/2022, URL : https://cahiersforell.edel.univ-poitiers.fr:443/cahiersforell/index.php?id=1136. 20 pages

Source (transcription):

Leonora Christinas franske selvbiografi 1673. Texte électronique enrichi par lemmatisation et étiquetage morphosyntaxique, par Marita Akhøj Nielsen, Lene Schøsler et Gilles Souvay. http://www.atilf.fr/LGeRM/DenFranskeSelvbiografi, ATILF - CNRS & Université de Lorraine. Novembre 2022.

Source (facsimile manuscrit):

Leonora Christina skrev i 1673 sin franske selvbiografi i Blåtårn på opfordring af Otto Sperling den Yngre, der (forgæves) arbejdede for en frigivelse af hende og hans egen fader Otto Sperling den Ældre. Ønsket om at påvirke opinionen i Europa er formentlig grunden til at selvbiografien, som han i øvrigt benyttede i sit aldrig trykte værk om lærde kvinder, er skrevet på fransk (se "Om selvbiografien").

Fra Otto Sperling d.Y. kom håndskriftet via Christian Reitzer i 1721 til Det Kongelige Bibliotek, hvorfra det imidlertid forsvandt for først i 1952 at blive genfundet i et gymnasiebibliotek i Hamburg. Efter at have været solgt til en privat samler vendte håndskriftet i 1958 tilbage til Det Kongelige Bibliotek.

Håndskriftet er i 1958 udgivet som faksimile med en dansk oversættelse samt indledning og noter ved C.O. Bøggild-Andersen.

NKS 4261 kvart, 70 s. (18 læg), 20 x 15,7 cm.

https://permalink.kb.dk/permalink/2006/manus/679/dan/
DOI: 10.5281/zenodo.14611511
title: La princesse danoise Leonora Christina. Son autoprésentation de 1673

description: Description:

Lene Schøsler: "La princesse danoise Leonora Christina. Son autoprésentation de 1673", Cahiers FoReLLIS - Formes et Représentations en Linguistique, Littérature et dans les arts de l'Image et de la Scène [En ligne], Tous les numéros en ligne, Des femmes françaises et étrangères à leur écritoire Autour des Archives d’Argenson. 1700-1840, IV. Enquêtes de terrain, mis à jour le : 20/10/2022, URL : https://cahiersforell.edel.univ-poitiers.fr:443/cahiersforell/index.php?id=1136. 20 pages

Source (transcription):

Leonora Christinas franske selvbiografi 1673. Texte électronique enrichi par lemmatisation et étiquetage morphosyntaxique, par Marita Akhøj Nielsen, Lene Schøsler et Gilles Souvay. http://www.atilf.fr/LGeRM/DenFranskeSelvbiografi, ATILF - CNRS & Université de Lorraine. Novembre 2022.

Source (facsimile manuscrit):

Leonora Christina skrev i 1673 sin franske selvbiografi i Blåtårn på opfordring af Otto Sperling den Yngre, der (forgæves) arbejdede for en frigivelse af hende og hans egen fader Otto Sperling den Ældre. Ønsket om at påvirke opinionen i Europa er formentlig grunden til at selvbiografien, som han i øvrigt benyttede i sit aldrig trykte værk om lærde kvinder, er skrevet på fransk (se "Om selvbiografien").

Fra Otto Sperling d.Y. kom håndskriftet via Christian Reitzer i 1721 til Det Kongelige Bibliotek, hvorfra det imidlertid forsvandt for først i 1952 at blive genfundet i et gymnasiebibliotek i Hamburg. Efter at have været solgt til en privat samler vendte håndskriftet i 1958 tilbage til Det Kongelige Bibliotek.

Håndskriftet er i 1958 udgivet som faksimile med en dansk oversættelse samt indledning og noter ved C.O. Bøggild-Andersen.

NKS 4261 kvart, 70 s. (18 læg), 20 x 15,7 cm.

https://permalink.kb.dk/permalink/2006/manus/679/dan/
DOI: 10.15468/dl.svtppa
title: Occurrence Download

description: A dataset containing 1966 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Global database of alien macrofungi"
 ]
}

 The dataset includes 1966 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0061241-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14616174
title: Rational Design of Lanthanide-Based Metal-Organic Frameworks for CO2 Capture Using Computational Modeling

description: Metal organic frameworks (MOFs) have emerged as promising materials in the context of CO2 capture and separation. Thanks to their tunable nature, various functionalities can be introduced to improve their separation performances. Lanthanide MOFs (Ln-MOFs) with high coordination numbers offer a promising space for the design of new high-performing and stable adsorbents for gas adsorption and separation. In this study, we combined molecular simulations with quantum mechanical (QM) calculations for designing new hypothetical materials offering superior CO2/N2 separation performances. An Ln-MOF having high CO2/N2 selectivity and working capacity was originally selected and its linkers were exchanged with five different types of linkers and its metal atom was exchanged with 12 different Ln3+ metals to generate 77 different types of hypothetic Ln-MOFs. Following the initial geometry optimizations at the molecular mechanics (MM) level, these structures were studied for CO2/N2 separation by performing Grand Canonical Monte Carlo (GCMC) simulations. Five MOFs were found to outperform the original Ln-MOF structure and they were optimized at the QM level to obtain geometries with minimized total energy, which finally led to two hypothetic Ln-MOFs offering superior CO2/N2 separation performance. The computational work that we described in this study will be useful for the rational design of new Ln-based MOFs with improved CO2 separation properties.
DOI: 10.5281/zenodo.14616175
title: Rational Design of Lanthanide-Based Metal-Organic Frameworks for CO2 Capture Using Computational Modeling

description: Metal organic frameworks (MOFs) have emerged as promising materials in the context of CO2 capture and separation. Thanks to their tunable nature, various functionalities can be introduced to improve their separation performances. Lanthanide MOFs (Ln-MOFs) with high coordination numbers offer a promising space for the design of new high-performing and stable adsorbents for gas adsorption and separation. In this study, we combined molecular simulations with quantum mechanical (QM) calculations for designing new hypothetical materials offering superior CO2/N2 separation performances. An Ln-MOF having high CO2/N2 selectivity and working capacity was originally selected and its linkers were exchanged with five different types of linkers and its metal atom was exchanged with 12 different Ln3+ metals to generate 77 different types of hypothetic Ln-MOFs. Following the initial geometry optimizations at the molecular mechanics (MM) level, these structures were studied for CO2/N2 separation by performing Grand Canonical Monte Carlo (GCMC) simulations. Five MOFs were found to outperform the original Ln-MOF structure and they were optimized at the QM level to obtain geometries with minimized total energy, which finally led to two hypothetic Ln-MOFs offering superior CO2/N2 separation performance. The computational work that we described in this study will be useful for the rational design of new Ln-based MOFs with improved CO2 separation properties.
DOI: 10.6084/m9.figshare.28163537
title: Corpus for text classification for domain of knowledge and style of writing.

description: Recommendation systems (RS) are, of course, the most commonly used to enhance various activities. These systems assist users by offering personalized recommendations based on their interests and requirements. We have developed a system that generates content using web scraping and automatic text summarization. In order to select the most valuable text, we need appropriate metrics based on text analysis. Thus, this article proposes a system of indicators to recommend texts for further summarization. It begins with a classification of recommendation systems and a general review of the content generation system.The <b>purpose</b> of this study is to develop a recommendation system for content generation, as well as to test the first module of the system – “Context of the Sources”. The <b>object</b> <b>of analysis </b>is a set of algorithms, services, or other software products used to determine a particular user's preferences. The <b>subject of the study</b> is natural language processing (NLP) methods in conjunction with the methods of supervised learning—classification.The result of the study is an empirical assessment of the first “Context of the Sources” module of RS, covering academic, security, and non-security domains using a text classification approach. In conclusion, ideas on the results of the experiment and the prospects for implementation of RS are formulated.
DOI: 10.6084/m9.figshare.28163537.v1
title: Corpus for text classification for domain of knowledge and style of writing.

description: Recommendation systems (RS) are, of course, the most commonly used to enhance various activities. These systems assist users by offering personalized recommendations based on their interests and requirements. We have developed a system that generates content using web scraping and automatic text summarization. In order to select the most valuable text, we need appropriate metrics based on text analysis. Thus, this article proposes a system of indicators to recommend texts for further summarization. It begins with a classification of recommendation systems and a general review of the content generation system.The <b>purpose</b> of this study is to develop a recommendation system for content generation, as well as to test the first module of the system – “Context of the Sources”. The <b>object</b> <b>of analysis </b>is a set of algorithms, services, or other software products used to determine a particular user's preferences. The <b>subject of the study</b> is natural language processing (NLP) methods in conjunction with the methods of supervised learning—classification.The result of the study is an empirical assessment of the first “Context of the Sources” module of RS, covering academic, security, and non-security domains using a text classification approach. In conclusion, ideas on the results of the experiment and the prospects for implementation of RS are formulated.
DOI: 10.1594/pangaea.974331
title: Marine DOM molecular characterization using an Orbitrap Q Exactive mass spectrometer

description: The objective of this work is to study the influence of different chemical properties of DOM and inorganic nutrients on the heterotrophic basis of the planktonic food web in order to provide evidence for the hierarchy of the main factors controlling the fate of DOM in environments. coastal sailors. DOM from two contrasting environments, with similar dissolved organic carbon (DOC) concentrations, but different DOM chemical composition and nutrient availability, were incubated with two microbial communities exhibiting short-term life histories and contrasting taxonomic structures. In order to compare the influences of the chemical properties of DOM, we measured various parameters for 22 days, including (i) the concentrations and availability of inorganic and organic nutrients and carbon, (ii) changes in the elemental and molecular composition of DOM, (iii) fluorescence. properties of DOM, (iv) growth of heterotrophic prokaryotes and (v) taxonomic diversity of prokaryotes.We report our data on the molecular composition of DOM at the initial and final time points of the incubation experiments. These data were acquired by high resolution mass spectrometry (HRMS) using an Orbitrap Q Exactive mass spectrometer (Thermo Fisher Scientific) in infusion mode at the Water Quality Center (Trent University, Canada). Negative [M - H] ions were examined with a resolving power of 140,000, using a full MS scan ranging from 100 to 1000. The capillary temperature was set at 320°C and the spray voltage was maintained at 3 kV. The sheath gas pressure was 12 (arbitrary unit). The injected solution (at 10 µL.min-1) was diluted to a concentration of 10 mgC.L-1 in a mixture of MilliQ 18 MΩ water and methanol (50/50, v/v). Prior to analysis, routine mass calibration was performed with Pierce™ LTQ ESI Positive/Negative Ion Calibration Solution (88322/88324, ThermoFisher Scientific). Samples were spiked with sodium dodecyl-d25 sulfate (m/z 290.3048) and dioctylsodium sulfosuccinate (m/z 421.2265) as locking masses to ensure mass tolerance at the ppm level. Samples were taken in 1 m water depths.
description: File descriptions: The T0-... and Tf-... files correspond to the raw data obtained by Orbitrap analysis.The other files are obtained after processing the raw data with the UltraMassExplorer (UME) software allowing the data to be filtered and the molecular formulas to be assigned.