cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.15322373
title: Flavanones: A potential natural inhibitor of the ATP binding site of PknG of <i>Mycobacterium tuberculosis</i>

description: Over the years, <i>Mycobacterium tuberculosis</i> has been one of the major causes of death worldwide. As several clinical isolates of the bacteria have developed drug resistance against the target sites of the current therapeutic agents, the development of a novel drug is the pressing priority. According to recent studies on <i>Mycobacterium tuberculosis</i>, ATP binding sites of <i>Mycobacterium tuberculosis</i> serine/threonine protein kinases (MTPKs) have been identified as the new promising drug target. Among the several other protein kinases (PKs), Protein kinase G (PknG) was selected for the study because of its crucial role in modulating bacterium’s metabolism to survive in host macrophages. In this work, we have focused on the H37Rv strain of <i>Mycobacterium tuberculosis.</i> A list of 477 flavanones obtained from the PubChem database was docked one by one against the crystallized and refined structure of PknG by <i>in-silico</i> techniques. Initially, potential inhibitors were narrowed down by preliminary docking. Flavanones were then selected using binding energies ranging from −7.9 kcal.mol<sup>−1</sup> to −10.8 kcal.mol<sup>−1.</sup> This was followed by drug-likeness prediction, redocking analysis, and molecular dynamics simulations. Here, we have used experimentally confirmed drug AX20017 as a reference to determine candidate compounds that can act as potential inhibitors for PknG. PubChem165506, PubChem242065, PubChem688859, PubChem101367767, PubChem3534982, and PubChem42607933 were identified as possible target site inhibitors for PknG with a desirable negative binding energy of −8.1, −8.3, −8.4, −8.8, −8.6 and −7.9 kcal.mol<sup>−1</sup> respectively. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.15322373.v1
title: Flavanones: A potential natural inhibitor of the ATP binding site of PknG of <i>Mycobacterium tuberculosis</i>

description: Over the years, <i>Mycobacterium tuberculosis</i> has been one of the major causes of death worldwide. As several clinical isolates of the bacteria have developed drug resistance against the target sites of the current therapeutic agents, the development of a novel drug is the pressing priority. According to recent studies on <i>Mycobacterium tuberculosis</i>, ATP binding sites of <i>Mycobacterium tuberculosis</i> serine/threonine protein kinases (MTPKs) have been identified as the new promising drug target. Among the several other protein kinases (PKs), Protein kinase G (PknG) was selected for the study because of its crucial role in modulating bacterium’s metabolism to survive in host macrophages. In this work, we have focused on the H37Rv strain of <i>Mycobacterium tuberculosis.</i> A list of 477 flavanones obtained from the PubChem database was docked one by one against the crystallized and refined structure of PknG by <i>in-silico</i> techniques. Initially, potential inhibitors were narrowed down by preliminary docking. Flavanones were then selected using binding energies ranging from −7.9 kcal.mol<sup>−1</sup> to −10.8 kcal.mol<sup>−1.</sup> This was followed by drug-likeness prediction, redocking analysis, and molecular dynamics simulations. Here, we have used experimentally confirmed drug AX20017 as a reference to determine candidate compounds that can act as potential inhibitors for PknG. PubChem165506, PubChem242065, PubChem688859, PubChem101367767, PubChem3534982, and PubChem42607933 were identified as possible target site inhibitors for PknG with a desirable negative binding energy of −8.1, −8.3, −8.4, −8.8, −8.6 and −7.9 kcal.mol<sup>−1</sup> respectively. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.15121522
title: <i>In vitro</i> DNA binding, pBR322 cleavage and molecular docking studies of 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV) complexes

description: <i>De novo</i> design and synthesis of complexes 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV), <b>1</b> and <b>2</b> as molecular drug entities were carried out. The structure elucidation of <b>1</b> and <b>2</b> was done by analytical techniques and spectroscopic methods <i>viz.</i> IR, UV–vis, <sup>1</sup>H, <sup>13</sup>C, <sup>119</sup>Sn NMR, ESI–Mass and XRD techniques. <i>In vitro</i> DNA binding studies of <b>1</b> and <b>2</b> by various biophysical techniques <i>viz</i> electronic absorption, emission spectroscopy and circular dichroism measurements were carried out to evaluate their potential to act as chemotherapeutic candidates; furthermore, cleavage studies with pBR322plasmid DNA and computer-aided molecular docking studies were also done to study the mechanistic pathway and mode of binding at the molecular level. The observed results revealed that complex <b>1</b> exhibited greater DNA binding propensity in contrast to complex <b>2</b> primarily <i>via</i> electrostatic binding mode. The pBR322 DNA cleavage studies of both the complexes revealed the hydrolytic cleavage mechanism and DNA minor groove binding, which was ascertained by molecular docking studies of the drug candidate. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.15121522.v1
title: <i>In vitro</i> DNA binding, pBR322 cleavage and molecular docking studies of 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV) complexes

description: <i>De novo</i> design and synthesis of complexes 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV), <b>1</b> and <b>2</b> as molecular drug entities were carried out. The structure elucidation of <b>1</b> and <b>2</b> was done by analytical techniques and spectroscopic methods <i>viz.</i> IR, UV–vis, <sup>1</sup>H, <sup>13</sup>C, <sup>119</sup>Sn NMR, ESI–Mass and XRD techniques. <i>In vitro</i> DNA binding studies of <b>1</b> and <b>2</b> by various biophysical techniques <i>viz</i> electronic absorption, emission spectroscopy and circular dichroism measurements were carried out to evaluate their potential to act as chemotherapeutic candidates; furthermore, cleavage studies with pBR322plasmid DNA and computer-aided molecular docking studies were also done to study the mechanistic pathway and mode of binding at the molecular level. The observed results revealed that complex <b>1</b> exhibited greater DNA binding propensity in contrast to complex <b>2</b> primarily <i>via</i> electrostatic binding mode. The pBR322 DNA cleavage studies of both the complexes revealed the hydrolytic cleavage mechanism and DNA minor groove binding, which was ascertained by molecular docking studies of the drug candidate. Communicated by Ramaswamy H. Sarma
DOI: 10.34740/kaggle/dsv/4773619
title: COVID Vaccination in World (updated daily)
DOI: 10.6084/m9.figshare.18134073
title: Yelling from the sidelines? How German parties employ populist and crisis-related messages on Facebook

description: The possibilities of unfiltered communication in social media provide the perfect opportunity structure for spreading populist ideas. Generally, populist communication features an antagonistic worldview that blames elites for betraying the people and promises to reverse a ‘downward societal trend’ by bringing the people's ‘real’ interests back into politics. Although populist success is often attributed to crisis-induced dissatisfaction, research remains unclear on whether and how political actors foster such negative societal perceptions. Building on the German case, our paper accomplishes two things: It explores the use of populist social media communication and relates it to the exploitation of crisis-related messages among political parties. Conducting a manual content analysis of 3,500 Facebook posts by German parties and leading politicians, we find that the outsider parties AfD and the Left use and combine populist and crisis-related messages by far the most. Insider parties also spread crisis-related content to some extent. However, like the government parties, they are very reluctant to communicate in a populist way. By explaining the communicative output with their relative position in the party system, we deepen the understanding of parties’ social media behaviour. Overall, this study offers more in-depth insights into how politicians influence perceptions of the societal state.
DOI: 10.6084/m9.figshare.18134073.v1
title: Yelling from the sidelines? How German parties employ populist and crisis-related messages on Facebook

description: The possibilities of unfiltered communication in social media provide the perfect opportunity structure for spreading populist ideas. Generally, populist communication features an antagonistic worldview that blames elites for betraying the people and promises to reverse a ‘downward societal trend’ by bringing the people's ‘real’ interests back into politics. Although populist success is often attributed to crisis-induced dissatisfaction, research remains unclear on whether and how political actors foster such negative societal perceptions. Building on the German case, our paper accomplishes two things: It explores the use of populist social media communication and relates it to the exploitation of crisis-related messages among political parties. Conducting a manual content analysis of 3,500 Facebook posts by German parties and leading politicians, we find that the outsider parties AfD and the Left use and combine populist and crisis-related messages by far the most. Insider parties also spread crisis-related content to some extent. However, like the government parties, they are very reluctant to communicate in a populist way. By explaining the communicative output with their relative position in the party system, we deepen the understanding of parties’ social media behaviour. Overall, this study offers more in-depth insights into how politicians influence perceptions of the societal state.
DOI: 10.6084/m9.figshare.20959690.v1
title: ‘Them’ without ‘us’: negative identities and affective polarization in Brazil

description: High levels of hostility between those on opposing sides of politics have led to a burgeoning literature on the concept of affective polarization. Though a globally widespread phenomenon, extant literature has generated theoretical expectations and empirical findings mostly inspired by the United States and Western Europe. By studying the case of Brazil, I argue and show that traditional explanations do not provide satisfactory accounts of affective polarization in contexts where politics is only weakly structured by ideology or partisan attachments. I argue and show that in such contexts the concept of negative political identities can provide a much better explanation for why politics is so divisive. Using both the 2014 and 2018 waves of the Brazilian Electoral Studies (BES) and independently collected survey data (<i>N</i> = 1732), I provide robust empirical findings supporting the primacy of negative political identities over traditional explanations. Negative identification with the out-party/leader has a strong effect on dislike towards out-voters even when controlling for instrumental evaluations of political elites. This paper contributes to the comparative research agenda on affective polarization outside Western contexts, as well as to the study of negative political identities.
DOI: 10.5517/ccdc.csd.cc2d0fb6
title: CCDC 2204947: Experimental Crystal Structure Determination

description: Related Article: Hui Liu, Fen You, Xiang Hu, Yanchen Huo, Xiaochao Shi|2022|Organometallics|41|3645|doi:10.1021/acs.organomet.2c00446
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.cc2d0fc7
title: CCDC 2204948: Experimental Crystal Structure Determination

description: Related Article: Hui Liu, Fen You, Xiang Hu, Yanchen Huo, Xiaochao Shi|2022|Organometallics|41|3645|doi:10.1021/acs.organomet.2c00446
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.cc2d0k33
title: CCDC 2205064: Experimental Crystal Structure Determination

description: Related Article: Wen-Deng Liu, Woojin Lee, Hanyu Shu, Chuyu Xiao, Huiwei Xu, Xiangyang Chen, Kendall N. Houk, Jiannan Zhao|2022|J.Am.Chem.Soc.|144|22767|doi:10.1021/jacs.2c11209
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.cc2d3scp
title: CCDC 2208172: Experimental Crystal Structure Determination

description: Related Article: Ya-Nan Zhou, Lu Wang, Jia-Hui Yu, Tian-Yang Ding, Xu Zhang, Cheng-Qi Jiao, Xin Li, Zhen-Gang Sun, Yan-Yu Zhu|2022|Inorg.Chem.|61|20111|doi:10.1021/acs.inorgchem.2c03546
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.cc2d3sdq
title: CCDC 2208173: Experimental Crystal Structure Determination

description: Related Article: Ya-Nan Zhou, Lu Wang, Jia-Hui Yu, Tian-Yang Ding, Xu Zhang, Cheng-Qi Jiao, Xin Li, Zhen-Gang Sun, Yan-Yu Zhu|2022|Inorg.Chem.|61|20111|doi:10.1021/acs.inorgchem.2c03546
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: 10.5676/dwd/swabian_moses_v2021
title: Balloon soundings of the Stuttgart-Schnarrenberg autosonde system for the Swabian MOSES 2021 campaign
title: Ballonsondierungen des Autosondensystem Stuttgart-Schnarrenberg für die Kampange Swabian MOSES 2021

description: Swabian MOSES is a hydro-meteorological measurement campaign, which will be carried out between May and September 2021 in the Neckar valley and on the Swabian Alb in southwest Germany. It focuses on two hydro-meteorological extremes that are of great relevance not only for the study area: Local-scale convective cells (thunderstorms) associated with heavy rain and hail, and large-scale heat waves and associated droughts. MOSES(Modular Observation Solutions for Earth Systems) is a novel observation system of the Helmholtz Association, developed by the Helmholtz Centres in the research field "Earth and Environment" and established as a cross-thematic activity in the program Changing Earth - Sustaining our Future 2021-2027. MOSES consists of highly flexible and mobile observation modules (such as the KITcube) that are specifically designed to study the interactions of short-term events and long-term trends in different parts of the Earth system. In addition to hydro-meteorological extremes, other highly dynamic events such as ocean currents and permafrost thawing are the focus of the event-oriented observation and research initiative in other campaigns.
description: Swabian MOSES ist eine hydro-meteorologische Messkampagne, welche zwischen Mai und September 2021 im Neckartal und auf der Schwäbischen Alb im Südwesten Deutschlands durchgeführt wird. Sie konzentriert sich auf zwei hydro-meteorologische Extreme, die nicht nur für das Untersuchungsgebiet von großer Relevanz sind: Lokalskalige konvektive Zellen (Gewitter), die mit Starkregen und Hagel verbunden sind, und großräumige Hitzewellen sowie die damit verbundenen Dürren. MOSES (Modular Observation Solutions for Earth Systems) ist ein neuartiges Beobachtungssystem der Helmholtz-Gemeinschaft, das von den Helmholtz-Zentren im Forschungsbereich "Erde und Umwelt" entwickelt und als themenübergreifende Aktivität im Programm Changing Earth - Sustaining our Future 2021-2027 etabliert wurde. MOSES besteht aus hochflexiblen und mobilen Beobachtungsmodulen (wie beispielsweise dem KITcube), die speziell darauf ausgelegt sind, die Wechselwirkungen von kurzfristigen Ereignissen und langfristigen Trends in verschiedenen Teilen des Erdsystems zu untersuchen. Neben den hydro-meteorologischen Extremen stehen in anderen Kampagnen weitere hochdynamische Ereignisse wie Ozeanströmungen und das Tauen von Permafrostböden im Fokus der ereignisorientierten Beobachtungs- und Forschungsinitiative.
DOI: 10.6084/m9.figshare.21780878
title: NGS DATASET.xlsx

description: NGS dataset of early adenocarcinoma mixed with NEC
DOI: 10.6084/m9.figshare.21780893
title: The home health care location-routing problem with a mixed fleet and battery swapping stations using a competitive simulated annealing algorithm

description: This is the experimental data of the manuscript entitled "The home health care location-routing problem with a mixed fleet and battery swapping stations using a competitive simulated annealing algorithm". All data are generated based on the benchmark instance from Tuzun and Burke (1999) and saved in the file with pkl format. Twenty randomly selected instances are expanded to 55 and divided into small, medium, and large scales, distinguished by the number of patients. For example, instance 121112-s-c15 represents instance 121112 is a small size containing 15 patients.
DOI: 10.6084/m9.figshare.21780893.v1
title: The home health care location-routing problem with a mixed fleet and battery swapping stations using a competitive simulated annealing algorithm

description: This is the experimental data of the manuscript entitled "The home health care location-routing problem with a mixed fleet and battery swapping stations using a competitive simulated annealing algorithm". All data are generated based on the benchmark instance from Tuzun and Burke (1999) and saved in the file with pkl format. Twenty randomly selected instances are expanded to 55 and divided into small, medium, and large scales, distinguished by the number of patients. For example, instance 121112-s-c15 represents instance 121112 is a small size containing 15 patients.
DOI: 10.6084/m9.figshare.20284713.v2
title: Data availability for Mirusviricota and the GOEV database

description: Data availability includes supplemental tables, FASTA files corresponding to the GPEV genomic database, genes, proteins, and phylogenetic trees.
DOI: 10.6084/m9.figshare.21571451
title: Enhancing ecological hierarchical problem-solving with domain-specific question agendas

description: Promoting problem-solving in students is an important aim of secondary science education. There is a mismatch, however, between the complex, ill-structured nature of realistic scientific problems, versus the well-structured problems students are generally confronted with. The current study investigates a teaching-learning strategy that resolves this mismatch by combining a focus on <i>hierarchical problem-solving strategies</i> for complex, authentic problems with the use of domain-specific question agendas that represent <i>scientific perspectives</i>. Three design principles were applied to develop an exemplary lesson series that was implemented in two Dutch pre-university classes. A pre-/post-test research design was followed in which data was collected in the form of sets of student-generated research questions. Additionally, audio recordings of lessons and student interviews were collected and analysed. Results indicate that participating students became more proficient at applying <i>hierarchical problem-solving strategies</i> like (1) reducing complex ecological problems to more manageable subproblems by formulating productive research questions and (2) identifying types of ecological problems by connecting them to domain-specific question agendas (problem-abstraction). A qualitative analysis of the teaching-learning process and student interviews informed potential refinements of the design principles, namely the use of more diverse contexts and a greater focus on collaborative learning.
DOI: 10.6084/m9.figshare.21571451.v1
title: Enhancing ecological hierarchical problem-solving with domain-specific question agendas

description: Promoting problem-solving in students is an important aim of secondary science education. There is a mismatch, however, between the complex, ill-structured nature of realistic scientific problems, versus the well-structured problems students are generally confronted with. The current study investigates a teaching-learning strategy that resolves this mismatch by combining a focus on <i>hierarchical problem-solving strategies</i> for complex, authentic problems with the use of domain-specific question agendas that represent <i>scientific perspectives</i>. Three design principles were applied to develop an exemplary lesson series that was implemented in two Dutch pre-university classes. A pre-/post-test research design was followed in which data was collected in the form of sets of student-generated research questions. Additionally, audio recordings of lessons and student interviews were collected and analysed. Results indicate that participating students became more proficient at applying <i>hierarchical problem-solving strategies</i> like (1) reducing complex ecological problems to more manageable subproblems by formulating productive research questions and (2) identifying types of ecological problems by connecting them to domain-specific question agendas (problem-abstraction). A qualitative analysis of the teaching-learning process and student interviews informed potential refinements of the design principles, namely the use of more diverse contexts and a greater focus on collaborative learning.
DOI: 10.21227/c9p3-rd16
title: Comprehensive Identification Method of Short-circuit and Break-line Faults in Medium-Voltage Flexible DC Distribution Network Based on BP Neural Network

description: To verify the proposed protection scheme, the simulation model of a six-terminal ring flexible DC distribution system is built in PSCAD/EMTDC , where the rated voltage of the DC line is ±10 kV . The fault inception is set at 0.6 s, the sampling frequency is 10 kHz and the protection data window length is 1 ms. The data set reflects the current and voltage values of each line after standardization
DOI: 10.6084/m9.figshare.21761408.v1
title: RNA-seq.xlsx

description: The RNA sequencing data count table of peritoneal metastasis tissues
DOI: 10.6084/m9.figshare.21761408
title: RNA-seq.xlsx

description: The RNA sequencing data count table of peritoneal metastasis tissues