cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2chfr2
title: CCDC 2189584: Experimental Crystal Structure Determination

description: Related Article: Pei-Yu Liao, Yang Liu, Ze-Yu Ruan, Hai-Ling Wang, Chen-Guang Shi, Wei Deng, Si-Guo Wu, Jian-Hua Jia, Ming-Liang Tong|2023|Inorg.Chem.|62|1075|doi:10.1021/acs.inorgchem.2c02868
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.cc2chfs3
title: CCDC 2189585: Experimental Crystal Structure Determination

description: Related Article: Pei-Yu Liao, Yang Liu, Ze-Yu Ruan, Hai-Ling Wang, Chen-Guang Shi, Wei Deng, Si-Guo Wu, Jian-Hua Jia, Ming-Liang Tong|2023|Inorg.Chem.|62|1075|doi:10.1021/acs.inorgchem.2c02868
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.7456309
title: Dataset for the Underestimation of the Number of Didden Objects

description: Data analysis of 5 experiments in the study of "Underestimation of the Number of Hidden Objects".
DOI: 10.5281/zenodo.7456308
title: Dataset for the Underestimation of the Number of Didden Objects

description: Data analysis of 5 experiments in the study of "Underestimation of the Number of Hidden Objects".
DOI: 10.5281/zenodo.7182230
title: Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1- MD simulations

description: Topology, parameter and coordinates files of the Molecular dynamics (MD) simulations of OR5K1 3D models from AlphaFold 2 (AF2) and Homology Modeling (HM). We used ACEMD3 (v3.5.1) as a molecular engine, CHARMM36 as force field. Three replicas of 100 ns (dcd files) for both systems are reported. Water molecules, ions, and membrane atoms (POPC: phosphatidylcholine) atoms were removed from the original trajectories before the upload.
DOI: 10.5281/zenodo.7182231
title: Molecular Dynamics Dataset - Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1

description: ABSTRACT. With approximately 400 encoding genes in humans, odorant receptors (ORs) are the largest subfamily of class A G protein-coupled receptors (GPCRs). Despite its high relevance and representation, the odorant-GPCRome is structurally poorly characterized: no experimental structures are available and the low sequence identity of ORs to experimentally solved GPCRs is a major challenge for their modeling. Moreover, the receptive range of most ORs is unknown. The odorant receptor OR5K1 was recently and comprehensively characterized in terms of cognate agonists. Here we report two additional agonists and functional data of the most potent compound on two mutants, L104<sup>3.32</sup> and L255<sup>6.51</sup>. Experimental data was used to guide the investigation of the binding modes of OR5K1 ligands into the orthosteric binding site using structural information both from AI-driven modeling, as recently released in the AlphaFold Protein Structure Database, and from homology modeling. Induced-fit docking simulations were used to sample the binding site conformational space for ensemble docking. Side chain residue sampling and model selection were guided by mutagenesis data. We obtained models that could better rationalize the different activity of active (agonist) versus inactive molecules with respect to starting models, and also capture differences in activity related to small structural differences. We, therefore, provide a model refinement protocol that can be applied to model the orthosteric binding site of ORs as well as that of GPCRs with low sequence identity to available templates. File Descriptions: Molecular dynamics (MD) simulations of OR5K1 models from AlphaFold 2 (AF2) and Homology Modeling (HM). We used ACEMD3 (v3.5.1) as a molecular engine, CHARMM36 as force field. Three replicas of 100 ns (dcd files) for both systems are reported. Water molecules, ions, and membrane atoms (POPC: phosphatidylcholine) atoms were removed from the original trajectories before the upload.
DOI: 10.5281/zenodo.7464900
title: Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1- MD simulations

description: Topology, parameter and coordinates files of the Molecular dynamics (MD) simulations of OR5K1 3D models from AlphaFold 2 (AF2) and Homology Modeling (HM). We used ACEMD3 (v3.5.1) as a molecular engine, CHARMM36 as force field. Three replicas of 100 ns (dcd files) for both systems are reported. Water molecules, ions, and membrane atoms (POPC: phosphatidylcholine) atoms were removed from the original trajectories before the upload.
DOI: 10.5258/soton/d2442
title: Data supporting the University of Southampton Doctoral Thesis "Neuropathology of the Locus Coeruleus in Alzheimer's Disease", focusing on Locus Coeruleus in Alzheimer's Disease Post-mortem study data ARUK

description: Dataset underpinning Chapter 4 of PhD thesis "Neuropathology of the Locus Coeruleus in Alzheimer's Disease". Percentage area of staining with different antibodies using immunohistochemistry on human brain tissue on FFPE slides. Data is presented in SPSS. FFPE slides and frozen tissue of the Locus Coeruleus and temporal cortex provided by South West Dementia Brain Bank. This data contains percentage areas calculated using ImageJ of different antibodies associated with Alzheimer's Disease and neuroinflammation from immunohistochemistry experiments as well as results of meso scale discovery assay performed on frozen tissue. SPSS required to view the data.
DOI: 10.5281/zenodo.6900616
title: Claims State Aid cases: Apple and Ilva

description: Datasets of the claims made by different actors during the politicisation of the Apple and Ilva state aid cases.
DOI: 10.5281/zenodo.6900617
title: Claims State Aid cases: Apple and Ilva

description: Datasets of the claims made by different actors during the politicisation of the Apple and Ilva state aid cases.
DOI: 10.6069/q8d2-gm38
title: Synergistic targeting of DNA-PK and KIT signaling pathways in KIT mutant acute myeloid leukemia

description: Acute Myeloid Leukemia (AML) is the most common and aggressive form of acute leukemia, with a 5-year survival rate of just 24%. Over a third of all AML patients harbor activating mutations in kinases, such as the receptor tyrosine kinases FLT3 and KIT. FLT3 and KIT mutations are associated with poor clinical outcomes and lower remission rates in response to standard-of-care chemotherapy. We have recently identified that the core kinase of the non-homologous end joining DNA repair pathway, DNA-PK, is activated downstream of FLT3; and targeting DNA-PK sensitized FLT3-mutant AML cells to standard-of-care therapies. Herein, we investigated DNA-PK as a possible therapeutic vulnerability in KIT mutant AML, using isogenic FDC-P1 myeloid progenitor cell lines transduced with an empty vector or oncogenic mutant KIT (V560G, D816V). Targeted quantitative phosphoproteomic profiling identified phosphorylation of DNA-PK at threonine 2599 in KIT mutant cells, indicative of DNA-PK activation. Accordingly, proliferation assays revealed that KIT mutant FDC-P1 cells were more sensitive to the DNA-PK inhibitors M3814 or NU7441, compared to empty vector controls. DNA-PK inhibition combined with inhibition of KIT signaling via using the kinase inhibitors dasatinib or ibrutinib, or the protein phosphatase 2A activators FTY720 or AAL(S), led to synergistic cell death. Discovery phosphoproteomic analysis of KIT-D816V cells revealed that dasatinib single-agent treatment inhibited ERK1 activity, and M3814 single-agent treatment inhibited Akt/mTOR activity. The combination of dasatinib and M3814 treatment inhibited both ERK/MAPK and Akt/mTOR activity, and induced synergistic inhibition of phosphorylation of transcription regulators including MYC and MYB. This study provides insight into the oncogenic pathways regulated by DNA-PK beyond its canonical role in DNA repair, and demonstrates that DNA-PK is a promising novel therapeutic target for KIT mutant cancers.
DOI: 10.5258/soton/d2443
title: Data supporting the University of Southampton Doctoral thesis "Neuropathology of the Locus Coeruleus in Alzheimer's Disease" focusing on Locus Coeruleus in Alzheimer's disease MRI study data ARUK

description: Dataset relating to Chapter 3 of PhD thesis "Neuropathology of the Locus Coeruleus in Alzheimer’s Disease". Data presented in SPSS. Data collected from AD and control participants consented and recruited at the Memory Assessment & Research Centre, Southern Health NHSFT. This data contains: Demographic details, medical history, current medications, cognitive and functional assessment scores, blood pressure readings following various tasks designed to elicit autonomic nervous system responses. MR Images obtained at University Hospital Southampton NHSFT and analysed using ImageJ to give Locus coeruleus signal data. Pupil light response measures obtained at Department of Psychology, UoS. SPSS required to view the data.
DOI: 10.5281/zenodo.7572552
title: Natural history specimens collected and/or identified and deposited.

description: Natural history specimen data collected and/or identified by Anne Dubéarnès, https://orcid.org/0000-0002-5754-9235. Claims were made on Bionomia, https://bionomia.net using specimen data from the Global Biodiversity Information Facility, https://gbif.org.
DOI: 10.5281/zenodo.7572551
title: Natural history specimens collected and/or identified and deposited.

description: Natural history specimen data collected and/or identified by Anne Dubéarnès, https://orcid.org/0000-0002-5754-9235. Claims were made on Bionomia, https://bionomia.net using specimen data from the Global Biodiversity Information Facility, https://gbif.org.
DOI: 10.34943/db7f1c5c-0390-4349-8941-5f7148d736f6
title: Cascadia Seaweed Cormorant Farm Oxygen Sensor Deployed 2022-05-25

description: The JFE Rinko ARO-FT (SN 0EPN001) was deployed on 2022-05-25 at Cascadia Seaweed Cormorant Farm. The Cormorant Farm is a commercial farm used for cultivating seaweed. This device is a Oxygen Sensor. Oxygen sensors measure dissolved oxygen concentration in seawater. It was deployed on a fixed platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/839e6af9-50f0-4116-b656-609b89f23e2d
title: Cascadia Seaweed Cormorant Farm Fluorometer Deployed 2022-05-25

description: The Turner Cyclops-7F Fluorometer (S/N 900315) was deployed on 2022-05-25 at Cascadia Seaweed Cormorant Farm. The Cormorant Farm is a commercial farm used for cultivating seaweed. This device is a Fluorometer. Fluorometers measure the amount of stimulated electromagnetic radiation (fluorescence) produced by pulses of electromagnetic radiation emitted into the water column. It was deployed on a fixed platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/e997eb58-558e-4171-a75d-4e41a8af808e
title: Cascadia Seaweed Cormorant Farm Radiometer Deployed 2022-05-25

description: The LI-COR LI-192 Underwater Quantum Sensor UWQ10719 was deployed on 2022-05-25 at Cascadia Seaweed Cormorant Farm. The Cormorant Farm is a commercial farm used for cultivating seaweed. This device is a Radiometer. Radiometers collect measurements of electromagnetic radiation in the ocean environment. It was deployed on a fixed platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34943/4c0a97c4-e964-466e-91e7-d5c271220725
title: Cascadia Seaweed Cormorant Farm Turbidity Meter Deployed 2022-05-25

description: The Turner Cyclops-7F Fluorometer (S/N 900279) was deployed on 2022-05-25 at Cascadia Seaweed Cormorant Farm. The Cormorant Farm is a commercial farm used for cultivating seaweed. This device is a Turbidity Meter. Turbidity meters are sensors that detect scattered light from suspended particles in water. The amount of scattered light that reaches the detector is proportional to the turbidity or particle concentration in the water. It was deployed on a fixed platform. Data from this deployment were archived and made available through Ocean Networks Canada's Oceans 3.0 digital infrastructure, with quality assurance and derived data products following established practices.
DOI: 10.34740/kaggle/dsv/4900072
title: Flipkart Products Review Dataset
DOI: 10.5281/zenodo.7572182
title: Microscopy time-lapse of DNA droplet dispersion by amphiphile-motifs

description: Time-lapse microscopy data of DNA Y-motifs (color channel 1) and DNA amphiphile-motifs (color channel 2), time step between consecutive time points is 3 minutes. Data were recorded with ambient heating of the microscope enclosure to 40°C. Data were 3D-deconvolved (Richardson-Lucy, 8 iterations), The repository contains the data saved from the microscope software (NIS Elements) as well as the exported .tif data. Sometimes problems occur with import from .nd2 when using the BioFormats importer, in this case it is recommended to instead use the .tiff data. The final figure produced from the raw data is also included as a .png and the source .svg file. Additional image information Objective: Apo LWD 40x WI λS DIC N2 Width: 99.9375 microns (615)<br> Height: 99.9375 microns (615)<br> Depth: 12.6 microns (21)<br> Size: 30MB<br> Resolution: 6.1538 pixels per micron<br> Voxel size: 0.1625x0.1625x0.6 micron^3
DOI: 10.5281/zenodo.7572181
title: Microscopy time-lapse of DNA droplet dispersion by amphiphile-motifs

description: Time-lapse microscopy data of DNA Y-motifs (color channel 1) and DNA amphiphile-motifs (color channel 2), time step between consecutive time points is 3 minutes. Data were recorded with ambient heating of the microscope enclosure to 40°C. Data were 3D-deconvolved (Richardson-Lucy, 8 iterations), The repository contains the data saved from the microscope software (NIS Elements) as well as the exported .tif data. Sometimes problems occur with import from .nd2 when using the BioFormats importer, in this case it is recommended to instead use the .tiff data. The final figure produced from the raw data is also included as a .png and the source .svg file. Additional image information Objective: Apo LWD 40x WI λS DIC N2 Width: 99.9375 microns (615)<br> Height: 99.9375 microns (615)<br> Depth: 12.6 microns (21)<br> Size: 30MB<br> Resolution: 6.1538 pixels per micron<br> Voxel size: 0.1625x0.1625x0.6 micron^3
DOI: 10.5517/ccdc.csd.cc2cl9s2
title: CCDC 2192344: Experimental Crystal Structure Determination

description: Related Article: Pei-Yu Liao, Yang Liu, Ze-Yu Ruan, Hai-Ling Wang, Chen-Guang Shi, Wei Deng, Si-Guo Wu, Jian-Hua Jia, Ming-Liang Tong|2023|Inorg.Chem.|62|1075|doi:10.1021/acs.inorgchem.2c02868
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.cc2cllyj
title: CCDC 2192628: Experimental Crystal Structure Determination

description: Related Article: Daniel Günther, Christoph Kalischer, Oliver Oeckler|2022|Z.Anorg.Allg.Chem.|648|e202200259|doi:10.1002/zaac.202200259
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.cc2clm7v
title: CCDC 2192637: Experimental Crystal Structure Determination

description: Related Article: Passakorn Teerapongpisan, Virayu Suthiphasilp, Piyaporn Phukhatmuen, Narawadee Rujanapun, Boonyanoot Chaiyosang, Sarawut Tontapha, Tharakorn Maneerat, Brian O. Patrick, Thidarat Duangyod, Rawiwan Charoensup, Raymond J. Andersen, Surat Lapthookhieo|2023|Phytochemistry|207|113586|doi:10.1016/j.phytochem.2023.113586
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.cc2clm8w
title: CCDC 2192638: Experimental Crystal Structure Determination

description: Related Article: Passakorn Teerapongpisan, Virayu Suthiphasilp, Piyaporn Phukhatmuen, Narawadee Rujanapun, Boonyanoot Chaiyosang, Sarawut Tontapha, Tharakorn Maneerat, Brian O. Patrick, Thidarat Duangyod, Rawiwan Charoensup, Raymond J. Andersen, Surat Lapthookhieo|2023|Phytochemistry|207|113586|doi:10.1016/j.phytochem.2023.113586
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.cc2chfp0
title: CCDC 2189582: Experimental Crystal Structure Determination

description: Related Article: Pei-Yu Liao, Yang Liu, Ze-Yu Ruan, Hai-Ling Wang, Chen-Guang Shi, Wei Deng, Si-Guo Wu, Jian-Hua Jia, Ming-Liang Tong|2023|Inorg.Chem.|62|1075|doi:10.1021/acs.inorgchem.2c02868
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.cc2clm9x
title: CCDC 2192639: Experimental Crystal Structure Determination

description: Related Article: Passakorn Teerapongpisan, Virayu Suthiphasilp, Piyaporn Phukhatmuen, Narawadee Rujanapun, Boonyanoot Chaiyosang, Sarawut Tontapha, Tharakorn Maneerat, Brian O. Patrick, Thidarat Duangyod, Rawiwan Charoensup, Raymond J. Andersen, Surat Lapthookhieo|2023|Phytochemistry|207|113586|doi:10.1016/j.phytochem.2023.113586
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.cc2clt3x
title: CCDC 2192819: Experimental Crystal Structure Determination

description: Related Article: Benjamin A. Jones, Pearse Solon, Mihai V. Popescu, Ji-Yuan Du, Robert Paton, Martin D. Smith|2022|J.Am.Chem.Soc.|145|171|doi:10.1021/jacs.2c09267
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: 10.22008/fk2/9xhuvd/tjb81z
title: SLIW-1501-IODP - total samples FINAL_raw GDGT.xlsx

description: :unav
DOI: 10.5517/ccdc.csd.cc2clt4y
title: CCDC 2192820: Experimental Crystal Structure Determination

description: Related Article: Benjamin A. Jones, Pearse Solon, Mihai V. Popescu, Ji-Yuan Du, Robert Paton, Martin D. Smith|2022|J.Am.Chem.Soc.|145|171|doi:10.1021/jacs.2c09267
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.cc2cm2z2
title: CCDC 2193094: Experimental Crystal Structure Determination

description: Related Article: Kristof Pota, Hannah M. Johnston, Enikő Madarasi, Gyula Tircsó, Kayla N. Green|2023|J.Inorg.Biochem.|241|112124|doi:10.1016/j.jinorgbio.2023.112124
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: 10.22008/fk2/9xhuvd
title: Raw GDGT data for "Data report: distribution and sources of tetraether lipids in Oligocene deposits from the western North Atlantic, IODP Sites U1406 and U1411"

description: isoGDGT and brGDGT raw data
DOI: 10.5517/ccdc.csd.cc2c4rgr
title: CCDC 2179314: Experimental Crystal Structure Determination

description: Related Article: Rui Liu, Yanyan Tang, Chenfeng Wang, Zheng-Feng Zhang, Ming-Der Su, Yan Li|2023|Inorg.Chem.|62|1095|doi:10.1021/acs.inorgchem.2c03140
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.cc2cy2p3
title: CCDC 2202695: Experimental Crystal Structure Determination

description: Related Article: Cheng-Yun Wu, Hsin-Jou Chen, Yun-Chin Wu, Shu-Wei Tsai, Yi-Hung Liu, Ushashi Bhattacharya, Duo Lin, Hwan-Ching Tai, Kien Voon Kong|2023|Inorg.Chem.|62|1102|doi:10.1021/acs.inorgchem.2c03017
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.cc2cy2zd
title: CCDC 2202704: Experimental Crystal Structure Determination

description: Related Article: Cheng-Yun Wu, Hsin-Jou Chen, Yun-Chin Wu, Shu-Wei Tsai, Yi-Hung Liu, Ushashi Bhattacharya, Duo Lin, Hwan-Ching Tai, Kien Voon Kong|2023|Inorg.Chem.|62|1102|doi:10.1021/acs.inorgchem.2c03017
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.