cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc26hdty
title: CCDC 2040600: Experimental Crystal Structure Determination

description: Related Article: Renato Rabelo, Luminita Toma, Miguel Julve, Francesc Lloret, Jorge Pasán, Danielle Cangussu, Rafael Ruiz-García, Joan Cano|2024|Dalton Trans.|53|5507|doi:10.1039/D4DT00059E
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.cc26hdvz
title: CCDC 2040601: Experimental Crystal Structure Determination

description: Related Article: Renato Rabelo, Luminita Toma, Miguel Julve, Francesc Lloret, Jorge Pasán, Danielle Cangussu, Rafael Ruiz-García, Joan Cano|2024|Dalton Trans.|53|5507|doi:10.1039/D4DT00059E
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.cc26hdw0
title: CCDC 2040602: Experimental Crystal Structure Determination

description: Related Article: Renato Rabelo, Luminita Toma, Miguel Julve, Francesc Lloret, Jorge Pasán, Danielle Cangussu, Rafael Ruiz-García, Joan Cano|2024|Dalton Trans.|53|5507|doi:10.1039/D4DT00059E
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.cc26slk5
title: CCDC 2049427: Experimental Crystal Structure Determination

description: Related Article: Weilong Liu, Céline Besnard|2021|CSD Communication|||
description: Related Article: Weilong Liu, Rémi Patouret, Sofia Barluenga, Michael Plank, Robbie Loewith, Nicolas Winssinger|2021|ACS Cent.Sci.|7|954|doi:10.1021/acscentsci.1c00056
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.cc26sll6
title: CCDC 2049428: Experimental Crystal Structure Determination

description: Related Article: Weilong Liu, Céline Besnard|2021|CSD Communication|||
description: Related Article: Weilong Liu, Rémi Patouret, Sofia Barluenga, Michael Plank, Robbie Loewith, Nicolas Winssinger|2021|ACS Cent.Sci.|7|954|doi:10.1021/acscentsci.1c00056
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.cc295q4c
title: CCDC 2120652: Experimental Crystal Structure Determination

description: Related Article: Yangjuan Li, Yu Gong|2024|Dalton Trans.|53|5342|doi:10.1039/D4DT00061G
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.cc295q5d
title: CCDC 2120653: Experimental Crystal Structure Determination

description: Related Article: Yangjuan Li, Yu Gong|2024|Dalton Trans.|53|5342|doi:10.1039/D4DT00061G
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.cc29bjnv
title: CCDC 2125287: Experimental Crystal Structure Determination

description: Related Article: Mauricio Posada Urrutia, Nidhi Kaul, Tobias Kaper, Dustin Hurrell, Linus Chiang, Jordann A. L. Wells, Andreas Orthaber, Leif Hammarström, Lukasz T. Pilarski, Christine Dyrager|2024|Dalton Trans.|53|5658|doi:10.1039/D4DT00238E
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.cc29bjpw
title: CCDC 2125288: Experimental Crystal Structure Determination

description: Related Article: Mauricio Posada Urrutia, Nidhi Kaul, Tobias Kaper, Dustin Hurrell, Linus Chiang, Jordann A. L. Wells, Andreas Orthaber, Leif Hammarström, Lukasz T. Pilarski, Christine Dyrager|2024|Dalton Trans.|53|5658|doi:10.1039/D4DT00238E
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.cc29bjqx
title: CCDC 2125289: Experimental Crystal Structure Determination

description: Related Article: Mauricio Posada Urrutia, Nidhi Kaul, Tobias Kaper, Dustin Hurrell, Linus Chiang, Jordann A. L. Wells, Andreas Orthaber, Leif Hammarström, Lukasz T. Pilarski, Christine Dyrager|2024|Dalton Trans.|53|5658|doi:10.1039/D4DT00238E
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.cc29bjry
title: CCDC 2125290: Experimental Crystal Structure Determination

description: Related Article: Mauricio Posada Urrutia, Nidhi Kaul, Tobias Kaper, Dustin Hurrell, Linus Chiang, Jordann A. L. Wells, Andreas Orthaber, Leif Hammarström, Lukasz T. Pilarski, Christine Dyrager|2024|Dalton Trans.|53|5658|doi:10.1039/D4DT00238E
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.cc2c9sm3
title: CCDC 2184155: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9sn4
title: CCDC 2184156: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9sp5
title: CCDC 2184157: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9sq6
title: CCDC 2184158: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9sr7
title: CCDC 2184159: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9ss8
title: CCDC 2184160: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9st9
title: CCDC 2184161: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9svb
title: CCDC 2184162: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2c9swc
title: CCDC 2184163: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2cxg81
title: CCDC 2202093: Experimental Crystal Structure Determination

description: Related Article: Hui Zhao, Hanhan Chen, Ming yang Zhang, Yuanyuan Yang, Zongfei Yang, Pengtao Ma, Jingyang Niu, Jingping Wang|2024|Dalton Trans.|53|5562|doi:10.1039/D4DT00048J
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.cc2fn3px
title: CCDC 2253659: Experimental Crystal Structure Determination

description: Related Article: Jakub Talcik, Melinda R. Serrato, Antonio Del Vecchio, Sophie Colombel-Rouen, Jennifer Morvan, Thierry Roisnel, Rodolphe Jazzar, Mohand Melaimi, Guy Bertrand, Marc Mauduit|2024|Dalton Trans.|53|5346|doi:10.1039/D4DT00102H
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.cc2fn3qy
title: CCDC 2253660: Experimental Crystal Structure Determination

description: Related Article: Jakub Talcik, Melinda R. Serrato, Antonio Del Vecchio, Sophie Colombel-Rouen, Jennifer Morvan, Thierry Roisnel, Rodolphe Jazzar, Mohand Melaimi, Guy Bertrand, Marc Mauduit|2024|Dalton Trans.|53|5346|doi:10.1039/D4DT00102H
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.cc2fnrpk
title: CCDC 2254279: Experimental Crystal Structure Determination

description: Related Article: Richard C. C. Dorow, Phil Liebing, Helmar Görls, Matthias Westerhausen|2024|Dalton Trans.|53|5711|doi:10.1039/D4DT00264D
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.cc2fr2gr
title: CCDC 2256504: Experimental Crystal Structure Determination

description: Related Article: Jakub Talcik, Melinda R. Serrato, Antonio Del Vecchio, Sophie Colombel-Rouen, Jennifer Morvan, Thierry Roisnel, Rodolphe Jazzar, Mohand Melaimi, Guy Bertrand, Marc Mauduit|2024|Dalton Trans.|53|5346|doi:10.1039/D4DT00102H
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.cc2frhf4
title: CCDC 2256906: Experimental Crystal Structure Determination

description: Related Article: Pinxu Zhao, Qiuhan Lin, Haifeng Huang, Xiaoqiang Li, Jun Yang|2024|CrystEngComm|26|1730|doi:10.1039/D3CE01184D
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.cc2frhg5
title: CCDC 2256907: Experimental Crystal Structure Determination

description: Related Article: Pinxu Zhao, Qiuhan Lin, Haifeng Huang, Xiaoqiang Li, Jun Yang|2024|CrystEngComm|26|1730|doi:10.1039/D3CE01184D
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: 10.57745/fergov
title: 2_25yrs.csv

description: Mass Spectrum of the sample aged of 2.25 years
DOI: 10.5517/ccdc.csd.cc2frhj7
title: CCDC 2256909: Experimental Crystal Structure Determination

description: Related Article: Pinxu Zhao, Qiuhan Lin, Haifeng Huang, Xiaoqiang Li, Jun Yang|2024|CrystEngComm|26|1730|doi:10.1039/D3CE01184D
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: 10.57745/l1begd
title: 4weeks.csv

description: Mass Spectrum of the sample aged of 4 weeks
DOI: 10.57745/wltdv9
title: 4_5months.csv

description: Mass Spectrum of the sample aged of 4.5 months
DOI: 10.5517/ccdc.csd.cc2frhmb
title: CCDC 2256912: Experimental Crystal Structure Determination

description: Related Article: Pinxu Zhao, Qiuhan Lin, Haifeng Huang, Xiaoqiang Li, Jun Yang|2024|CrystEngComm|26|1730|doi:10.1039/D3CE01184D
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: 10.57745/pm8x9o
title: 1_8yrs.csv

description: Mass Spectrum of the sample aged of 1.8 years
DOI: 10.5517/ccdc.csd.cc2ftm30
title: CCDC 2258942: Experimental Crystal Structure Determination

description: Related Article: Shuying He, Jianhui Chen|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: 10.57745/zkn220
title: 3_4yrs.csv

description: Mass Spectrum of the sample aged of 3.4 years
DOI: 10.5517/ccdc.csd.cc2fvsy1
title: CCDC 2260084: Experimental Crystal Structure Determination

description: Related Article: Jakub Talcik, Melinda R. Serrato, Antonio Del Vecchio, Sophie Colombel-Rouen, Jennifer Morvan, Thierry Roisnel, Rodolphe Jazzar, Mohand Melaimi, Guy Bertrand, Marc Mauduit|2024|Dalton Trans.|53|5346|doi:10.1039/D4DT00102H
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.25436875
title: RNAseq_profile_hub

description: RNAseq pofile from transfected Calu-3 cells as bigWig formated file for visualisation UCSC genome browser.
DOI: 10.6084/m9.figshare.25436875.v1
title: RNAseq_profile_hub

description: RNAseq pofile from transfected Calu-3 cells as bigWig formated file for visualisation UCSC genome browser.
DOI: 10.5281/zenodo.10589510
title: Data supporting: "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor"

description: In this repository we deposited trajectories and input files for the paper "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor".

The data is organised as follow:

 

DATA:

CA / NA / NO_IONS



centroid.pdb                                         # centroid calculated with GMX

step5_input.gro                                         # input file from CHARMM GUI

topol.top                                         # topol file from CHARMM GUI

MDPs                                         # folder containing mdp files from CHARMM GUI

toppar                                         # folder containing topology files from CHARMM GUI                


 

TRJs:

CA / NA / NO_IONS



ref.pdb                                           # reference pdb file

trj1.xtc                                           # trajectory from replica 1

trj2.xtc                                           # trajectory from replica 2

trj3.xtc                                           # trajectory from replica 3

trj4.xtc                                           # trajectory from replica 4

trj5.xtc                                           # trajectory from replica 5
DOI: 10.5281/zenodo.10589509
title: Data supporting: "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor"

description: In this repository we deposited trajectories and input files for the paper "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor".

The data is organised as follow:

 

DATA:

CA / NA / NO_IONS / NEUTRAL



centroid.pdb                                         # centroid calculated with GMX

step5_input.gro                                         # input file from CHARMM GUI

topol.top                                         # topol file from CHARMM GUI

MDPs                                         # folder containing mdp files from CHARMM GUI

toppar                                         # folder containing topology files from CHARMM GUI                


 

TRJs:

CA / NA / NO_IONS / NEUTRAL



ref.pdb                                           # reference pdb file

trj1.xtc                                           # trajectory from replica 1

trj2.xtc                                           # trajectory from replica 2

trj3.xtc                                           # trajectory from replica 3

trj4.xtc                                           # trajectory from replica 4

trj5.xtc                                           # trajectory from replica 5

trj6.xtc                                          # trajectory from replica 6 (NEUTRAL only)