cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2bwg90
title: CCDC 2171342: Experimental Crystal Structure Determination

description: Related Article: Han Han, Rong Fu, Ruiguo Wang, Chun Tang, Miao-Miao He, Jia-Ying Deng, Dong-Sheng Guo, J. Fraser Stoddart, Kang Cai|2022|J.Am.Chem.Soc.|144|20351|doi:10.1021/jacs.2c08144
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.cc2bsgxj
title: CCDC 2168478: Experimental Crystal Structure Determination

description: Related Article: Yanlei He, Dan Luo, Vincent M. Lynch, Mehroz Ahmed, Jonathan L. Sessler, Xiaodong Chi|2022|Chem (Cell Press)|9|93|doi:10.1016/j.chempr.2022.09.004
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.cc2c65yq
title: CCDC 2180693: Experimental Crystal Structure Determination

description: Related Article: Qian Niu, Qing Huang, Tao-Yuan Yu, Jiang Liu, Jing-Wen Shi, Long-Zhang Dong, Shun-Li Li, Ya-Qian Lan|2022|J.Am.Chem.Soc.|144|18586|doi:10.1021/jacs.2c08258
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.cc2c68tp
title: CCDC 2180782: Experimental Crystal Structure Determination

description: Related Article: Qian Niu, Qing Huang, Tao-Yuan Yu, Jiang Liu, Jing-Wen Shi, Long-Zhang Dong, Shun-Li Li, Ya-Qian Lan|2022|J.Am.Chem.Soc.|144|18586|doi:10.1021/jacs.2c08258
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.cc2c661v
title: CCDC 2180696: Experimental Crystal Structure Determination

description: Related Article: Qian Niu, Qing Huang, Tao-Yuan Yu, Jiang Liu, Jing-Wen Shi, Long-Zhang Dong, Shun-Li Li, Ya-Qian Lan|2022|J.Am.Chem.Soc.|144|18586|doi:10.1021/jacs.2c08258
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.cc2fvrcf
title: CCDC 2260035: Experimental Crystal Structure Determination

description: Related Article: Paul Wiget|2023|CSD Communication|||
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.cc2fvrdg
title: CCDC 2260036: Experimental Crystal Structure Determination

description: Related Article: Paul Wiget|2023|CSD Communication|||
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.cc2fvrln
title: CCDC 2260042: Experimental Crystal Structure Determination

description: Related Article: Laurence J. Kershaw Cook|2023|CSD Communication|||
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.cc2fvs47
title: CCDC 2260059: Experimental Crystal Structure Determination

description: Related Article: Jessica Bruhn, Harsh Shah|2023|CSD Communication|||
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.cc2f02h1
title: CCDC 2234402: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2fvs7b
title: CCDC 2260062: Experimental Crystal Structure Determination

description: Related Article: Gregory M. Ferrence, George Bennett, Madeeha Salik|2023|CSD Communication|||
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.cc2f02l4
title: CCDC 2234405: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2f02n6
title: CCDC 2234407: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2f02j2
title: CCDC 2234403: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2f02k3
title: CCDC 2234404: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2fvvqw
title: CCDC 2260139: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2f02p7
title: CCDC 2234408: Experimental Crystal Structure Determination

description: Related Article: Ito Yuki, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|CSD Communication|||
description: Related Article: Yuki Ito, Akiya Adachi, Kohsuke Aikawa, Kyoko Nozaki, Takashi Okazoe|2023|Chem.Commun.|59|9195|doi:10.1039/D3CC02292G
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.cc2gmmj8
title: CCDC 2282980: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Eileen Theuergarten, Matthias Tamm|2023|CSD Communication|||
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.cc2gmmk9
title: CCDC 2282981: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Eileen Theuergarten, Matthias Tamm|2023|CSD Communication|||
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.cc2gmkh5
title: CCDC 2282917: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Alain C. Tagne Kuate, Matthias Tamm|2023|CSD Communication|||
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.7289022
title: Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions - data

description: Data set pertaining to the manuscript "Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions", submitted. Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see<br> https://www.nexusformat.org/<br> https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br> NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br> * nexpy (distributed with python)<br> * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are shown:<br> 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data') if applicable.<br> 2. As-measured data ('raw'). Files with extension .csv are comma-separated ascii-files, designed to be opened with a spreadsheet programme. <br> The following files are provided: Photoemission data pertaining to ETMD measurements:<br> alcl3-K-etmd.h5 (ETMD after Al K-shell photoionization)<br> alcl3-L23-etmd.h5 (ETMD after Al L-shell photoionization) Calculated energies of the ETMD final states after 1s ionization. The energies were calculated at the CAS-CI/cc-pVDZ level. The states were shifted so that the lowest-energy state corresponds to the LC-ωPBE/aug-cc-pVTZ and aug-cc-pCVTZ value obtained in a polarizable continuum:<br> Dataset_ETMD_after_1s_ionization.csv<br> Dataset_ETMD_after_2p_ionization.csv
description: Related funding organizations and grants: Czech Science Foundation via project number 21-26601X (EXPRO project); European Structural and Investment Funds, OP RDE-funded project CHEMFELLS III (CZ.02.2.69/0.0/0.0/19\_074/0014006) via MCSA-IF proposal; Swedish Research Council (VR) via project VR 2017-04162; the MaxWater initiative of the Max-Planck-Gesellschaft; Swedish Research Council via Grant 2018-00740; and the Helmholtz Association through the Center for Free-Electron Laser Science at DESY.
DOI: 10.5281/zenodo.8214186
title: Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions - data

description: Data set pertaining to the manuscript "Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions", accepted for publication in Nature Chemistry. Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see<br> https://www.nexusformat.org/<br> https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br> NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br> * nexpy (distributed with python)<br> * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are shown:<br> 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data') if applicable.<br> 2. As-measured data ('raw'). Files with extension .csv are comma-separated ascii-files, designed to be opened with a spreadsheet programme. <br> The following files are provided: Photoemission data pertaining to ETMD measurements:<br> alcl3-K-etmd.h5 (ETMD after Al K-shell photoionization)<br> alcl3-L23-etmd.h5 (ETMD after Al L-shell photoionization) Calculated energies of the ETMD final states after 1s ionization. The energies were calculated at the CAS-CI/cc-pVDZ level. The states were shifted so that the lowest-energy state corresponds to the LC-ωPBE/aug-cc-pVTZ and aug-cc-pCVTZ value obtained in a polarizable continuum:<br> Dataset_ETMD_after_1s_ionization.csv<br> Dataset_ETMD_after_2p_ionization.csv Geometrical coordinates of the clusters that were used for energy calculation:<br> clusters.dat<br> clusters_small.dat Version history:<br> v2 - cluster coordinates added, all other data unchanged.<br> v1 - initial upload.
description: Related funding organizations and grants: Czech Science Foundation via project number 21-26601X (EXPRO project); European Structural and Investment Funds, OP RDE-funded project CHEMFELLS III (CZ.02.2.69/0.0/0.0/19\_074/0014006) via MCSA-IF proposal; Swedish Research Council (VR) via project VR 2017-04162; the MaxWater initiative of the Max-Planck-Gesellschaft; Swedish Research Council via Grant 2018-00740; and the Helmholtz Association through the Center for Free-Electron Laser Science at DESY.
DOI: 10.12751/g-node.jmy711
title: SEB3R Validation Data

description: Dataset supporting SEB3R, a MATLAB pipeline for parcellation of freely-moving mouse behaviour.
description: IsSupplementTo: Chelini G., Trombetta E. M., Fortunato-Asquini T., Ollari O., Pecchia T., Bozzi Y. (2023) "Automated Segmentation of the Mouse Body Language to Study Stimulus-Evoked Emotional Behaviors", bioRxiv. (https://doi.org/10.1101/2022.11.27.518077)
description: IsSupplementTo: Chelini G., Trombetta E. M., Fortunato-Asquini T., Ollari O., Pecchia T., Bozzi Y. (in press) "Automated Segmentation of the Mouse Body Language to Study Stimulus-Evoked Emotional Behaviors", eNeuro.
description: IsReferencedBy: Chelini G., Trombetta E. M. (2023) "SEB3R Pipeline". G-Node. https://doi.org/10.12751/g-node.971c6r. (https://doi.org/10.12751/g-node.971c6r)
DOI: 10.5281/zenodo.8081487
title: Supplementary Data for: "Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase"

description: This data set contains files related to the article "<strong>Molecular basis for bacterial <em>N</em>-glycosylation by a soluble HMW1C-like <em>N</em>-glycosyltransferase</strong>" by Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira and Ramón Hurtado-Guerrero. Description of the files: <strong>Simulation data:</strong> - <strong>classical_md_simulations.zip: </strong>includes the inputs and initial and final structures of the classical MD simulation of AaNGT in complex with UDP-Glc and peptide, for both Asn3 in amide and imidic acid form. - <strong>qmmm_simulations.zip</strong>: includes the inputs for equilibration and metadynamics, and the initial structure extracted from the classical MD. Other relevant structures included in the directories of the pertinent figures (see below). Also includes plots of the CVs for each of the metadynamics. <strong>Data related to the figures in the manuscript (data from the plots is in the Source Data file included with the manuscript):</strong> <strong>- Figure_4.zip: </strong>PDB file of the structure shown. - <strong>Figure_5.zip</strong>: PDB files of the structures shown (MC, TS and P, (already uploaded in v1) and FES file. - <strong>Figure_S6.zip: </strong>PDB files of the structures shown (MC, TS and P). - <strong>Figure_S7.zip: </strong>PDB files of the structures shown (MC, TS and P) for both simulations, and their respective FES files. - <strong>Figure_S9.zip</strong>: PDB file of the structure shown (computational only). It is the same as the structure shown in <strong>Figure 8</strong>. - <strong>Figure_S11.zip</strong>: PDB file of the structure shown. - <strong>Table_S3.zip: </strong>Excel file with the data to obtain the table. TS is given as a single structure in the table and thus not included in the file. More data can be made available upon reasonable request.
DOI: 10.5281/zenodo.8081488
title: Supplementary Data for: "Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase"

description: This data set contains files related to the article "<strong>Molecular basis for bacterial <em>N</em>-glycosylation by a soluble HMW1C-like <em>N</em>-glycosyltransferase</strong>" by Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira and Ramon Hurtado-Guerrero. - PDB files mc_reaction.pdb, ts_frame_2_reaction.pdb, and product_reaction.pdb are representative snap-shots from the MC, TS (result from committor analysis) and product of the reaction as found in <strong>Figure 5</strong> of the manuscript.
DOI: 10.5281/zenodo.8239021
title: Supplementary Data for: "Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase"

description: This data set contains files related to the article "<strong>Molecular basis for bacterial <em>N</em>-glycosylation by a soluble HMW1C-like <em>N</em>-glycosyltransferase</strong>" by Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira and Ramón Hurtado-Guerrero. Description of the files: <strong>Simulation data:</strong> - <strong>classical_md_simulations.zip: </strong>includes the inputs and initial and final structures of the classical MD simulation of AaNGT in complex with UDP-Glc and peptide, for both Asn3 in amide and imidic acid form. - <strong>qmmm_simulations.zip</strong>: includes the inputs for equilibration and metadynamics, and the initial structure extracted from the classical MD. Other relevant structures included in the directories of the pertinent figures (see below). Also includes plots of the CVs for each of the metadynamics. <strong>Data related to the figures in the manuscript (data from the plots is in the Source Data file included with the manuscript):</strong> <strong>- Figure_4.zip: </strong>PDB file of the structure shown. - <strong>Figure_5.zip</strong>: PDB files of the structures shown (MC, TS and P, (already uploaded in v1) and FES file. - <strong>Figure_S6.zip: </strong>PDB files of the structures shown (MC, TS and P). - <strong>Figure_S7.zip: </strong>PDB files of the structures shown (MC, TS and P) for both simulations, and their respective FES files. - <strong>Figure_S9.zip</strong>: PDB file of the structure shown (computational only). It is the same as the structure shown in <strong>Figure 8</strong>. - <strong>Figure_S11.zip</strong>: PDB file of the structure shown. - <strong>Table_S3.zip: </strong>Excel file with the data to obtain the table. TS is given as a single structure in the table and thus not included in the file. More data can be made available upon reasonable request.