cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.55vyn4
title: Occurrence Download

description: A dataset containing 6917851 species occurrences available in GBIF matching the query:
{
 "and" : [
 "ClassKey is Aves",
 "Year is greater than or equal to 2010",
 "Geometry POLYGON ((4.55987 44.69988, 4.94008 43.64073, 5.900146 43.66834, 6.131873 43.4174, 6.744288 43.32838, 8.067137 43.68953, 8.626317 44.09657, 8.620743 44.47072, 7.738254 44.53565, 7.573365 44.82116, 7.836337 45.23628, 8.719045 45.64812, 11.24436 45.26308, 12.82705 46.01102, 13.14207 46.03966, 13.53696 45.82176, 13.80032 45.92685, 14.05113 45.77445, 14.49856 45.87841, 14.71742 45.76895, 15.6633 45.80472, 15.98474 46.08165, 15.7811 46.29911, 15.83657 46.69214, 15.49944 46.93752, 16.73456 47.2615, 16.54056 48.12451, 16.31877 48.29125, 15.71399 48.31991, 12.96269 47.99774, 9.681534 47.75678, 9.476097 47.51877, 7.986976 47.2267, 7.642766 46.96532, 7.016771 46.91367, 6.268958 46.47507, 4.55987 44.69988))"
 ]
}

 The dataset includes 6917851 records from 784 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067938-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.j84gf2
title: Occurrence Download

description: A dataset containing 21748 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Seriola dumerili (Risso, 1810)"
 ]
}

 The dataset includes 21748 records from 136 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0085673-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.eydh83
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sphenisciformes",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007946-230224095556074/datasets/export for details.
DOI: 10.15468/dl.canahp
title: Occurrence Download

description: A dataset containing 2571 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Chrysococcyx maculatus (Gmelin, 1788))",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 2571 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0016032-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cr8tzf
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Wurfbainia elegans (Ridl.) Škorničk. & A.D.Poulsen"
 ]
}

 The dataset includes 6 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019779-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z323te
title: Occurrence Download

description: A dataset containing 361 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Human Observation, Specimen, Living Specimen, Occurrence evidence)",
 "TaxonKey is Stephanocyathus diadema (Moseley, 1876)"
 ]
}

 The dataset includes 361 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007948-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.75m957
title: Occurrence Download

description: A dataset containing 249 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Ptilinopus richardsii E.P.Ramsay, 1882)",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 249 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0016028-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.86ay6s
title: Occurrence Download

description: A dataset containing 331 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bryaninops natans Larson, 1985"
 ]
}

 The dataset includes 331 records from 30 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0085678-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17339579
title: Data for Unravelling the Role Played by Non-Covalent Interactions in the Action Mechanism of PCDDs within Cells

description: 1_initial_structure

 ligands  - XYZ files: Initial structures of the ligands - m1.com: Example of geometry optimization - esp_m1.com: Example of ESP charges calculation - m1.pdbqt: Example of pdbqt file

 receptor - 7zub.pdb: PDB from Protein Data Bank of PDB ID:7ZUB - pasb.pdb: PDB of chain D of 7ZUB protein - pasb.pdbqt: pdbqt of chain D of 7ZUB protein

 membrane - DOPC_128.pdb: PDB file of the relaxed membrane structure 

2_docking(protein) - conf.txt: Input for docking

3_MD

 protein - 1_min.in: Minimization - 2_equil.in: Heating - 3_prod.in: Production - system_m*.crd and system_m*.parm7: coordinates and parameter for each system  membrane - min.in: Minimization - heat.in: Heating - prod_*.in: Production - pull.in: Pulling - DOPC_m*.pdb and DOPC_m*.prmtop: coordinates and parameters for each system 

4_MMGBSA(protein) - contact.in: cpptraj input to search the contacts between the ligand and the receptor - mmgbsa.in: MMGBSA input to calculate the binding free energy, its decomposition and the contribution per residue for the residues with higher contact

5_umbrella_sampling(membrane) - prod_window.in: Window production example - COM_dist.RST: Window parameter file - full_fe_m*.dat: Free energy curve for each system

6_EDA - main.inp and tpl.inp: inputs for MoBioTools - complex_geom0.com, mon1_geom0.com and mon2_geom0.com: Created inputs from MoBioTools to run single points on Gaussian16 - input: input for EDA-NCI - EDA_m*_memb.dat: Data file with the EDA results on the selected sample for the membrane system - EDA_m*_prot.dat: Data file with the EDA results on the selected sample for the protein system
DOI: 10.5281/zenodo.17339580
title: Data for Unravelling the Role Played by Non-Covalent Interactions in the Action Mechanism of PCDDs within Cells

description: 1_initial_structure

 ligands  - XYZ files: Initial structures of the ligands - m1.com: Example of geometry optimization - esp_m1.com: Example of ESP charges calculation - m1.pdbqt: Example of pdbqt file

 receptor - 7zub.pdb: PDB from Protein Data Bank of PDB ID:7ZUB - pasb.pdb: PDB of chain D of 7ZUB protein - pasb.pdbqt: pdbqt of chain D of 7ZUB protein

 membrane - DOPC_128.pdb: PDB file of the relaxed membrane structure 

2_docking(protein) - conf.txt: Input for docking

3_MD

 protein - 1_min.in: Minimization - 2_equil.in: Heating - 3_prod.in: Production - system_m*.crd and system_m*.parm7: coordinates and parameter for each system  membrane - min.in: Minimization - heat.in: Heating - prod_*.in: Production - pull.in: Pulling - DOPC_m*.pdb and DOPC_m*.prmtop: coordinates and parameters for each system 

4_MMGBSA(protein) - contact.in: cpptraj input to search the contacts between the ligand and the receptor - mmgbsa.in: MMGBSA input to calculate the binding free energy, its decomposition and the contribution per residue for the residues with higher contact

5_umbrella_sampling(membrane) - prod_window.in: Window production example - COM_dist.RST: Window parameter file - full_fe_m*.dat: Free energy curve for each system

6_EDA - main.inp and tpl.inp: inputs for MoBioTools - complex_geom0.com, mon1_geom0.com and mon2_geom0.com: Created inputs from MoBioTools to run single points on Gaussian16 - input: input for EDA-NCI - EDA_m*_memb.dat: Data file with the EDA results on the selected sample for the membrane system - EDA_m*_prot.dat: Data file with the EDA results on the selected sample for the protein system
DOI: 10.5517/cc3jt4k
title: CCDC 105528: Experimental Crystal Structure Determination

description: Related Article: F.-G.Klarner, U.Burkert, M.Kamieth, R.Boese, J.Benet-Buchholz|1999|Chem.-Eur.J.|5|1700|doi:10.1002/(SICI)1521-3765(19990604)5:6<1700::AID-CHEM1700>3.0.CO;2-9
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/cc3jt5l
title: CCDC 105529: Experimental Crystal Structure Determination

description: Related Article: F.-G.Klarner, U.Burkert, M.Kamieth, R.Boese, J.Benet-Buchholz|1999|Chem.-Eur.J.|5|1700|doi:10.1002/(SICI)1521-3765(19990604)5:6<1700::AID-CHEM1700>3.0.CO;2-9
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/cc4vg8p
title: CCDC 144592: Experimental Crystal Structure Determination

description: Related Article: S.Kotte, L.Stelzig, R.Wonnemann, B.Krebs, A.Steiner|2000|Z.Anorg.Allg.Chem.|626|1575|doi:10.1002/1521-3749(200007)626:7<1575::AID-ZAAC1575>3.3.CO;2-L
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/cc4vg9q
title: CCDC 144593: Experimental Crystal Structure Determination

description: Related Article: S.Kotte, L.Stelzig, R.Wonnemann, B.Krebs, A.Steiner|2000|Z.Anorg.Allg.Chem.|626|1575|doi:10.1002/1521-3749(200007)626:7<1575::AID-ZAAC1575>3.3.CO;2-L
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/cc4vgbr
title: CCDC 144594: Experimental Crystal Structure Determination

description: Related Article: S.Kotte, L.Stelzig, R.Wonnemann, B.Krebs, A.Steiner|2000|Z.Anorg.Allg.Chem.|626|1575|doi:10.1002/1521-3749(200007)626:7<1575::AID-ZAAC1575>3.3.CO;2-L
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/cc4xbjw
title: CCDC 146398: Experimental Crystal Structure Determination

description: Related Article: H.Adams, D.E.Fenton, S.R.Haque, S.L.Heath, M.Ohba, H.Okawa, S.E.Spey|2000|J.Chem.Soc.,Dalton Trans.||1849|doi:10.1039/b001395l
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/cc4xbkx
title: CCDC 146399: Experimental Crystal Structure Determination

description: Related Article: H.Adams, D.E.Fenton, S.R.Haque, S.L.Heath, M.Ohba, H.Okawa, S.E.Spey|2000|J.Chem.Soc.,Dalton Trans.||1849|doi:10.1039/b001395l
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/cc4xbly
title: CCDC 146400: Experimental Crystal Structure Determination

description: Related Article: H.Adams, D.E.Fenton, S.R.Haque, S.L.Heath, M.Ohba, H.Okawa, S.E.Spey|2000|J.Chem.Soc.,Dalton Trans.||1849|doi:10.1039/b001395l
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/cc4nvqb
title: CCDC 139212: Experimental Crystal Structure Determination

description: Related Article: C.Bohm, M.Schinnerl, C.Bubert, M.Zabel, T.Labahn, E.Parisini, O.Reiser|2000|Eur.J.Org.Chem.|2001|2955|doi:10.1002/1099-0690(200008)2000:16<2955::AID-EJOC2955>3.0.CO;2-3
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/cc4xbhv
title: CCDC 146397: Experimental Crystal Structure Determination

description: Related Article: H.Adams, D.E.Fenton, S.R.Haque, S.L.Heath, M.Ohba, H.Okawa, S.E.Spey|2000|J.Chem.Soc.,Dalton Trans.||1849|doi:10.1039/b001395l
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/cc4nvp9
title: CCDC 139211: Experimental Crystal Structure Determination

description: Related Article: C.Bohm, M.Schinnerl, C.Bubert, M.Zabel, T.Labahn, E.Parisini, O.Reiser|2000|Eur.J.Org.Chem.|2001|2955|doi:10.1002/1099-0690(200008)2000:16<2955::AID-EJOC2955>3.0.CO;2-3
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/cc4ttvl
title: CCDC 143990: Experimental Crystal Structure Determination

description: Related Article: C.Bohm, M.Schinnerl, C.Bubert, M.Zabel, T.Labahn, E.Parisini, O.Reiser|2000|Eur.J.Org.Chem.|2001|2955|doi:10.1002/1099-0690(200008)2000:16<2955::AID-EJOC2955>3.0.CO;2-3
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/cc4ttwm
title: CCDC 143991: Experimental Crystal Structure Determination

description: Related Article: C.Bohm, M.Schinnerl, C.Bubert, M.Zabel, T.Labahn, E.Parisini, O.Reiser|2000|Eur.J.Org.Chem.|2001|2955|doi:10.1002/1099-0690(200008)2000:16<2955::AID-EJOC2955>3.0.CO;2-3
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/cc4pj2d
title: CCDC 139843: Experimental Crystal Structure Determination

description: Related Article: C.Bohm, M.Schinnerl, C.Bubert, M.Zabel, T.Labahn, E.Parisini, O.Reiser|2000|Eur.J.Org.Chem.|2001|2955|doi:10.1002/1099-0690(200008)2000:16<2955::AID-EJOC2955>3.0.CO;2-3
description: Related Article: R.B.Chhor, B.Nosse, S.Sorgel, C.Bohm, M.Seitz, O.Reiser|2003|Chem.-Eur.J.|9|260|doi:10.1002/chem.200390019
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/cc4ykby
title: CCDC 147570: Experimental Crystal Structure Determination

description: Related Article: S.C.Payne, K.S.Hagen|2000|J.Am.Chem.Soc.|122|6399|doi:10.1021/ja991885l
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/cc4ykcz
title: CCDC 147571: Experimental Crystal Structure Determination

description: Related Article: S.C.Payne, K.S.Hagen|2000|J.Am.Chem.Soc.|122|6399|doi:10.1021/ja991885l
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/cc4ykd0
title: CCDC 147572: Experimental Crystal Structure Determination

description: Related Article: S.C.Payne, K.S.Hagen|2000|J.Am.Chem.Soc.|122|6399|doi:10.1021/ja991885l
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/cc5bd73
title: CCDC 158944: Experimental Crystal Structure Determination

description: Related Article: M.Moreno-Manas, R.M.Sebastian, A.Vallribera, J.F.Piniella, A.Alvarez-Larena, M.L.Jimeno, J.Elguero|2001|New J.Chem.|25|329|doi:10.1039/b005920j
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/cc5bd84
title: CCDC 158945: Experimental Crystal Structure Determination

description: Related Article: M.Moreno-Manas, R.M.Sebastian, A.Vallribera, J.F.Piniella, A.Alvarez-Larena, M.L.Jimeno, J.Elguero|2001|New J.Chem.|25|329|doi:10.1039/b005920j
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/cc5bd95
title: CCDC 158946: Experimental Crystal Structure Determination

description: Related Article: M.Moreno-Manas, R.M.Sebastian, A.Vallribera, J.F.Piniella, A.Alvarez-Larena, M.L.Jimeno, J.Elguero|2001|New J.Chem.|25|329|doi:10.1039/b005920j
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/cc5bdb6
title: CCDC 158947: Experimental Crystal Structure Determination

description: Related Article: C.Cativiela, L.R.Falvello, J.C.Gines, R.Navarro, E.P.Urriolabeitia|2001|New J.Chem.|25|344|doi:10.1039/b006140i
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/cc5bdc7
title: CCDC 158948: Experimental Crystal Structure Determination

description: Related Article: C.Cativiela, L.R.Falvello, J.C.Gines, R.Navarro, E.P.Urriolabeitia|2001|New J.Chem.|25|344|doi:10.1039/b006140i
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/cc5bdd8
title: CCDC 158949: Experimental Crystal Structure Determination

description: Related Article: Yee-Lok Wong, Qingchuan Yang, Zhong-Yuan Zhou, Hung Kay Lee, T.C.W.Mak, D.K.P.Ng|2001|New J.Chem.|25|353|doi:10.1039/b006979p
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/cc5bdf9
title: CCDC 158950: Experimental Crystal Structure Determination

description: Related Article: Yee-Lok Wong, Qingchuan Yang, Zhong-Yuan Zhou, Hung Kay Lee, T.C.W.Mak, D.K.P.Ng|2001|New J.Chem.|25|353|doi:10.1039/b006979p
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.