cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc28dnn0
title: CCDC 2097542: Experimental Crystal Structure Determination

description: Related Article: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas|2022|Inorg.Chem.|61|14075|doi:10.1021/acs.inorgchem.2c02111
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.cc28dnp1
title: CCDC 2097543: Experimental Crystal Structure Determination

description: Related Article: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas|2022|Inorg.Chem.|61|14075|doi:10.1021/acs.inorgchem.2c02111
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.cc28dnq2
title: CCDC 2097544: Experimental Crystal Structure Determination

description: Related Article: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas|2022|Inorg.Chem.|61|14075|doi:10.1021/acs.inorgchem.2c02111
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.cc28dnr3
title: CCDC 2097545: Experimental Crystal Structure Determination

description: Related Article: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas|2022|Inorg.Chem.|61|14075|doi:10.1021/acs.inorgchem.2c02111
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.cc28q96j
title: CCDC 2106797: Experimental Crystal Structure Determination

description: Related Article: Dongying Shi, Chaojie Cui, Sijia Wang, Xiaohui Wang, Ning Gao, Huijian Guan, Le Zeng, Xuejing Zhang, Junwei Zhao|2022|Inorg.Chem.|61|13768|doi:10.1021/acs.inorgchem.2c01456
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.cc29g30x
title: CCDC 2128708: Experimental Crystal Structure Determination

description: Related Article: Elodie Rousset, Matteo Piccardo, Robert W. Gable, Massimiliano Massi, Lorenzo Sorace, Alessandro Soncini, Colette Boskovic|2022|Inorg.Chem.|61|14004|doi:10.1021/acs.inorgchem.2c01985
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.cc29g31y
title: CCDC 2128709: Experimental Crystal Structure Determination

description: Related Article: Elodie Rousset, Matteo Piccardo, Robert W. Gable, Massimiliano Massi, Lorenzo Sorace, Alessandro Soncini, Colette Boskovic|2022|Inorg.Chem.|61|14004|doi:10.1021/acs.inorgchem.2c01985
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.cc29jj1f
title: CCDC 2131034: Experimental Crystal Structure Determination

description: Related Article: Ying-Ti Huang, Indrajeet J. Barve, Yi-Ting Huang, Sandip Dhole, Wei-Jung Chiu, Chung-Ming Sun|2022|Org.Biomol.Chem.|20|6854|doi:10.1039/D2OB00906D
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: 10.6084/m9.figshare.21061216
title: WDUnetdata.zip

description: data in datasets folder is for training and validating, while test folder is for test
DOI: 10.6084/m9.figshare.21061216.v1
title: WDUnetdata.zip

description: data in datasets folder is for training and validating, while test folder is for test
DOI: 10.5281/zenodo.6866897
title: Data and code availibility for the paper "Ice-nucleating agents in sea spray aerosol identified and quantified with a holistic multi-modal freezing model" by Alpert et al.

description: The data and codes used in the paper "Ice-nucleating agents in sea spray aerosol identified and quantified with a holistic multi-modal freezing model" by Alpert et al., published in <em>Science Advances</em> are included in this collection. Detailed descriptions of the files are given in the readme file.
DOI: 10.5281/zenodo.6866896
title: Data and code availibility for the paper "Ice-nucleating agents in sea spray aerosol identified and quantified with a holistic multi-modal freezing model" by Alpert et al.

description: The data and codes used in the paper "Ice-nucleating agents in sea spray aerosol identified and quantified with a holistic multi-modal freezing model" by Alpert et al., published in <em>Science Advances</em> are included in this collection. Detailed descriptions of the files are given in the readme file.
DOI: 10.15151/esrf-es-874772764
title: Proteins and protein/DNA/RNA complexes involved in biosynthesis, protein folding and degradation, splicing, cancer, host pathogen interacti

description: Pathogenesis and immune responses are very complex, multi-component processes. Understanding the molecular mechanisms underlying these processes is essential for their regulation and the development of new therapies. Our Life Sciences Block Allocation Group (BAG) for synchrotron research at the ESRF includes groups from Georg-August University of Göttingen (Germany), Helmholtz Centre for Infection Research Structural Biology, Braunschweig (Germany), Rudolf Virchow Center for Biomedical Research, Würzburg (Germany), University of Bielefeld (Germany), Hannover Medical School (Germany) and University of the Western Cape, Cape Town (South Africa). The research of our BAG is focused on the structural, mechanistic, and functional studies of a broad range of medically relevant biological systems, with an aim to develop new therapies in the areas of emerging infections, antimicrobial resistance, chronic inflammatory conditions, and oncogenesis.
DOI: 10.15151/esrf-es-874790039
title: The Israeli BAG

description: The BAG is quite large with 24 principal investigators covering almost all groups in Israel. The scientific topics are diverse and so different that depicting them in a short Abstract is extremely difficult. In this context BAG members are studying the parameters that govern protein assemblage, structural impacts of signaling processes in different cascades. There are several projects that are directed towards molecular recognition with implementation towards drug design. In addition, we still have the ribosome project and the design of unique antibiotics with specific functional interactions from the mycinamycins family and their resistance related mechanism compared with other macrolides and the photosystem and how it converts light into energy. Since Covid-19 is still a relevant topic as are other viral infections BAG members are and have been involved in the understanding of the infection process and the means to hinder it.
DOI: 10.15151/esrf-es-892046496
title: FInnish National Protein Crystallography Consortium

description: The Finnish BAG encompasses 24 groups active in crystallography in Finland. The projects vary widely and include membrane proteins and protein complexes, other proteins involved in disease and antibiotics and drug development and discovery (endoplasmic regulation and protein secretion, ADP-ribosylation and several oncogenic proteins including kinases, biocatalysis) and several pathogen proteins and various enzyme targets and e.g. studies on phytochrome photoreceptors and complexes involved in actin dynamics regulation. Overall the BAG serves the national needs for highly variable projects, with different biological and biotechnological applications. Several project will benefit from microfocus beam lines and tunable wavelength options for phasing, others benefit from quick robust screening by MASSIF. Biology lab is needed for SAXS experiments.
DOI: 10.15151/esrf-es-891425743
title: High-pressure structural evolution of 2D metal-halide perovskites: influcence of long-chain organic cations

description: The goal of this proposal is to characterize the structural evolution as a function of pressure at room temperature of three different 2D metal halide perovskites of general formula A2PbBr4 containing three different linear amines on the A-site of the structure characterized by increasing chain length, namely hexylammonium (C6), decylammonium (C10) and hexadecylammonium (C16). The structural study will be coupled to the spectroscopic measurements as a function of pressure, such as absorbance and photoluminescence, to fully characterize the behaviour of these low dimensional hybrid perovskites upon compression and unveil the role of organic spacer length on structural stability and optical properties.
DOI: 10.15151/esrf-es-920606863
title: Local Ytrium speciation and local environment in Fluoro-apatite

description: Local Ytrium speciation and local environment in Fluoro-apatite
DOI: 10.6084/m9.figshare.21061822.v1
title: Supplementary Material for: Imagery Rescripting in der Behandlung der Posttraumatischen Belastungsstörung

description: Imagery Rescripting ist eine in vielen psychotherapeutischen Richtungen und störungsspezifischen Behandlungsansätzen eingesetzte Technik, die auch im Rahmen der Therapie der Posttraumatischen Belastungsstörung (PTBS) Anwendung findet. Das Grundprinzip besteht in der imaginativen Aktivierung einer traumatischen Erinnerung, die in eine gezielte Veränderung des Geschehens in der Vorstellung mündet. Dieses Grundprinzip wird in verschiedenen Varianten und mit unterschiedlichen Zielen in der Behandlung der PTBS eingesetzt, unter anderem als Stand-Alone-Behandlung im Rahmen der <i>Imagery Rescripting and Reprocessing Therapy (IRRT)</i> sowie dem <i>Imagery Rescripting für PTBS</i>. In der Kognitiven Therapie der PTBS wird es darüber hinaus als spezifischer Baustein zur Aktualisierung der Traumaerinnerung verwendet. Andere Varianten wurden zur Behandlung von Albträumen oder zur Reduktion eines Gefühls des Beschmutzt-Seins nach sexueller Traumatisierung entwickelt. Nach einem vergleichenden Überblick über die unterschiedlichen Einsatzmöglichkeiten werden zusammenfassend Ergebnisse der Wirksamkeitsforschung dargestellt. Der Artikel schließt mit einem Ausblick auf aktuelle Entwicklungen und zukünftige Perspektiven in Bezug auf Indikation, differenzielle Wirksamkeit und Wirkmechanismen von Imagery Rescripting zur Behandlung der PTBS. Zur Illustration der dargestellten Interventionen werden in einem Online-Supplement zwei Fallbeispiele beschrieben.
DOI: 10.17179/excli2022-5266/supplementary_data
title: Correlation of miR-24-3p and miR-595 expression with CCL3, CCL4, IL1-β, TNFαIP3, and NF-κBIα genes in PBMCs of patients with coronary artery disease

description: Inflammation has been well recognized to play an important role in developing coronary artery disease (CAD). By regulating essential genes in this pathway post-transcriptionally, MicroRNAs (miRNAs) may help or hinder the development of atherosclerotic lesions. The aim of this study was to investigate the expression of miR-24-3p, miR-595, CCL3, CCL4, IL-1β, TNFαIP3, and NF-κBIα in the peripheral blood mononuclear cells (PBMCs) of CAD and control groups and to examine whether any correlation exists between the expression of miRs and genes in CAD group. A total of 168 subjects (84 CAD subjects and 84 control subjects) were examined in this research. Expression levels of miR-24-3p, miR-595, CCL3, CCL4, IL-1β, TNFαIP3, and NF-κBIα in PBMCs were measured using the real-time PCR technique. A comparison of the CAD group with the control group indicated significantly increased expression levels of CCL3, CCL4, and IL-1β (Fold Change (FC)=4, P=0.009; FC=2.9, P=0.01; FC=1.8, P=0.019, respectively) and remarkably reduced expression levels of TNFαIP3 and NF-κBIα (FC=-1.4, P=0.03 and FC=-5.9, P=0.001, respectively). Moreover, the expression levels of miR-24-3p downregulated (FC=-2.5, P=0.005) and miR-595 upregulated (FC=1.9, P=0.009) in the CAD group. There was a statistical correlation between the number of clogged arteries with expression levels of miR-24-3p, miR-595, CCL3, CCL4, IL-1β, TNFαIP3, and NF-κBIα in the CAD group. Also, there was a statistical correlation between expression levels of miR-24-3p and miR-595 with CCL3, CCL4, IL-1β, TNFαIP3, and NF-κBIα gene expression in the CAD group. In CAD patients, decreased expression of miR-24-3p and increased expression of miR-595 may aid the progression of atherosclerotic plaques by regulating CCL3, CCL4, IL-1β, TNFαIP3, and NF-κBIα gene expression.
description: EXCLI Journal; 21:Doc1184; ISSN 1611-2156
DOI: 10.5517/ccdc.csd.cc29lzmj
title: CCDC 2133408: Experimental Crystal Structure Determination

description: Related Article: Ying-Ti Huang, Indrajeet J. Barve, Yi-Ting Huang, Sandip Dhole, Wei-Jung Chiu, Chung-Ming Sun|2022|Org.Biomol.Chem.|20|6854|doi:10.1039/D2OB00906D
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.cc28dns4
title: CCDC 2097546: Experimental Crystal Structure Determination

description: Related Article: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas|2022|Inorg.Chem.|61|14075|doi:10.1021/acs.inorgchem.2c02111
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.cc29y8k3
title: CCDC 2143295: Experimental Crystal Structure Determination

description: Related Article: Zhen-Zhen Xue, Yi-Lin Wang, Yue Zhang, Guang-Yu Fan, Song-De Han, Jie Pan|2022|Inorg.Chem.|61|14148|doi:10.1021/acs.inorgchem.2c02318
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.cc29y8l4
title: CCDC 2143296: Experimental Crystal Structure Determination

description: Related Article: Zhen-Zhen Xue, Yi-Lin Wang, Yue Zhang, Guang-Yu Fan, Song-De Han, Jie Pan|2022|Inorg.Chem.|61|14148|doi:10.1021/acs.inorgchem.2c02318
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.cc29kkzf
title: CCDC 2132055: Experimental Crystal Structure Determination

description: Related Article: Subham Sahoo, Debajit Sarma|2022|Cryst.Growth Des.|22|5645|doi:10.1021/acs.cgd.2c00737
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.cc29kl0h
title: CCDC 2132056: Experimental Crystal Structure Determination

description: Related Article: Subham Sahoo, Debajit Sarma|2022|Cryst.Growth Des.|22|5645|doi:10.1021/acs.cgd.2c00737
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.cc29kl1j
title: CCDC 2132057: Experimental Crystal Structure Determination

description: Related Article: Subham Sahoo, Debajit Sarma|2022|Cryst.Growth Des.|22|5645|doi:10.1021/acs.cgd.2c00737
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.cc29kl2k
title: CCDC 2132058: Experimental Crystal Structure Determination

description: Related Article: Subham Sahoo, Debajit Sarma|2022|Cryst.Growth Des.|22|5645|doi:10.1021/acs.cgd.2c00737
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: 10.6084/m9.figshare.20418114.v1
title: Supplementary Material for: Early phase partial Mayo score following golimumab treatment is associated with endoscopic improvement at 1-year in ulcerative colitis; A post hoc analysis of PURSUIT-J randomized controlled trial

description: Objective: Golimumab (GLM) is an anti-tumor necrosis factor-alpha antibody therapy for moderately to severely active ulcerative colitis (UC). Endoscopic improvement is considered one of UC treatment's main goals, and earlier prediction of future endosopic improvement has clinical implications. We retrospectively analyzed data from the PURSUIT-J, a phase III randomized controlled trial evaluating the efficacy of GLM in the maintenance phase, to find predictors for endoscopic improvement after 60 weeks of GLM treatment. Methods: Ninety-two patients who had completed the maintenance phase of the PURSUIT-J were divided into two groups: those with Mucosal healing (MHs : Mayo endoscopic subscore of 0 or 1) and those without MH at week 60 (non-MHs). Multivariate logistic regression analysis was conducted using baseline data in the induction phase to determine predictive factors for MHs compared to non-MHs. Results: Twenty-nine patients were classified as MHs and 63 as non-MHs. The multivariate logistic regression analysis showed that the odds ratio for partial Mayo (pMayo) score was highest in MHs (1.87 [95% CI 1.18–2.98]) at baseline in the induction phase. The receiver operating characteristic analysis to determine the timing of predictions of MHs using pMayo showed that an area under the curve reached 0.8 at week 14 after the first GLM administration. Conclusions: pMayo scores at week 14 of GLM treatment are associated with MH at week 60. These results suggest the timing of when a clinical decision to continue GLM based on the patient-reported outcomes and the physician’s general assessment could be considered.
DOI: 10.5517/ccdc.csd.cc2bc3jc
title: CCDC 2155632: Experimental Crystal Structure Determination

description: Related Article: Chada Raji Reddy, Veeramalla Ganesh, Nagender Punna|2022|J.Org.Chem.|87|11547|doi:10.1021/acs.joc.2c01136
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: 10.6084/m9.figshare.21062039
title: Additional file 2 of Menstrual health interventions, schooling, and mental health problems among Ugandan students (MENISCUS): study protocol for a school-based cluster-randomised trial

description: Additional file 2.
DOI: 10.6084/m9.figshare.21062039.v1
title: Additional file 2 of Menstrual health interventions, schooling, and mental health problems among Ugandan students (MENISCUS): study protocol for a school-based cluster-randomised trial

description: Additional file 2.
DOI: 10.6084/m9.figshare.21062081
title: Additional file 2 of Variation in smoking attributable all-cause mortality across municipalities in Belgium, 2018: application of a Bayesian approach for small area estimations

description: Additional file 2: Supplementary Table S2. Smoothed prevalence of current (heavy, moderate and light smokers), former smokers and persons who never smoked with 95% credible interval from model adjusted for municipality level age, gender and education. Estimates for 589 municipalities.
DOI: 10.6084/m9.figshare.21062081.v1
title: Additional file 2 of Variation in smoking attributable all-cause mortality across municipalities in Belgium, 2018: application of a Bayesian approach for small area estimations

description: Additional file 2: Supplementary Table S2. Smoothed prevalence of current (heavy, moderate and light smokers), former smokers and persons who never smoked with 95% credible interval from model adjusted for municipality level age, gender and education. Estimates for 589 municipalities.
DOI: 10.6084/m9.figshare.21062084
title: Additional file 3 of Variation in smoking attributable all-cause mortality across municipalities in Belgium, 2018: application of a Bayesian approach for small area estimations

description: Additional file 3: Supplementary Table S3. Smoking attributable all-cause mortality per municipality, in absolute number of deaths. Estimates for 589 municipalities.