cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.14009848
title: Molecular dynamics simulation data for the publication "Trapping of spermine, Kukoamine A, and polyamine toxin blockers in GluK2 kainate receptor channels"

description: This dataset contains unbiased molecular dynamics simulation trajectories, stripped of water and lipid coordinates due to size constraints. It also contains the full initial coordinates for production runs as well as the representative structures for all trajectories.

Description of the data and file structure

The data are deposited as a .zip file and organized into 4 folders, each containing MD simulation data for GluK2SPM, GluK2KukoA, GluK2NpTx8, and GluK2PhTx74 systems.

All trajectory (.nc) files are stripped of water and lipid molecules, and saved sparsely, skipping by 20 frames. Please see the table below for the systems and corresponding topology and trajectory files.






System



# of Frames



Production Length



Topology File



Trajectory File





GluK2SPM



3992



800 ns



GLUK2_SPM_closed_nowat_nolip.prmtop



GLUK2_SPM_closed_traj_nowat_nolip_skip20.nc





GluK2KukoA



2800



560 ns



GLUK2_KUK_closed_nowat_nolip.prmtop



GLUK2_KUK_closed_traj_nowat_nolip_skip20.nc





GluK2PhTx74



2800



560 ns



GLUK2_PTX_closed_nowat_nolip.prmtop



GLUK2_PTX_closed_traj_nowat_nolip_skip20.nc





GluK2NpTx8



2800



560 ns



GLUK2_NTX_closed_nowat_nolip.prmtop



GLUK2_NTX_closed_traj_nowat_nolip_skip20.nc





 

The full (with waters and lipids) initial structures and representative structures of the trajectories and corresponding topology files are located under each system folder. The topology filenames are in the form of *full.prmtop and the coordinate filenames are in the form of *initial.rst7 and *repres.rst7. Representative structures match the structures shown in Figure 6 in the paper.

MD trajectories in binary NetCDF (.nc) format and the coordinates in .rst7 format can be visualized using VMD after uploading the corresponding topology file (.prmtop).Analysis of the trajectories can be performed using the CPPTRAJ module of AmberTools and VMD.
DOI: 10.7916/d3vh-qz17
title:  GRID3 MOZ - Settlement Extents v3.0
DOI: 10.15468/dl.dcuuhq
title: Occurrence Download

description: A dataset containing 168096 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "Elevation 1086.0-2876.0m",
 "OccurrenceStatus is Present",
 "Year 1950-2024"
 ]
}

 The dataset includes 168096 records from 1577 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012159-241024112534372/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xkjfms
title: Occurrence Download

description: A dataset containing 1277552378 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is EOD – eBird Observation Dataset"
 ]
}

 The dataset includes 1277552378 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0022321-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.dekrc4
title: Occurrence Download

description: A dataset containing 194 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is (Table 2) Sea surface temperature reconstruction from sediment core MD88-770"
 ]
}

 The dataset includes 194 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010607-160623103540712/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5a4mg6
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Combretum bauchiense Hutch. & Dalziel"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006085-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9758sh
title: Occurrence Download

description: A dataset containing 773 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Carlina lanata L.",
 "HasCoordinate is true",
 "Continent is Europe",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 773 records from 23 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012736-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.n97a48
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "Country is Saudi Arabia",
 "TaxonKey is Euphorbia hypericifolia L."
 ]
}

 The dataset includes 4 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0039103-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mpqfkc
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Tapirus bairdii (Gill, 1865)",
 "Country is Mexico",
 "DatasetKey is KUBI Mammalogy Collection"
 ]
}

 The dataset includes 5 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010607-160910150852091/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zwxt8k
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Coleotrype vermigera H.Perrier"
 ]
}

 The dataset includes 7 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006142-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vrbpwu
title: Occurrence Download

description: A dataset containing 16 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Plantae",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "Country is Germany",
 "DecimalLongitude is greater than or equal to 5.86633",
 "DecimalLongitude is less than 5.86938955318439",
 "DecimalLatitude is greater than or equal to 47.27011",
 "DecimalLatitude is less than or equal to 55.05864"
 ]
}

 The dataset includes 16 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012769-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.efscie
title: Occurrence Download

description: A dataset containing 223794 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Streptopelia capicola (Sundevall, 1857)"
 ]
}

 The dataset includes 223794 records from 60 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010607-170714134226665/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qksmfb
title: Occurrence Download

description: A dataset containing 83660 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "Year 2013-2022",
 "Geometry MULTIPOLYGON(((4.29468 42.28214,4.21443 42.55702,4.02207 42.79978,3.73574 42.9861,3.38376 43.09719,3.00175 43.12179,2.62872 43.0575,2.30253 42.91094,2.05572 42.69705,1.91203 42.43731,1.8843 42.15748,1.97373 41.88491,2.17031 41.64594,2.45428 41.46342,2.79823 41.35471,3.1696 41.33013,3.53345 41.39211,3.85542 41.53488,4.10459 41.74497,4.25632 42.00233,4.29468 42.28214)))",
 "TaxonKey is Aves",
 "CoordinateUncertaintyInMeters is less than or equal to 100"
 ]
}

 The dataset includes 83660 records from 46 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006071-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.udcbwc
title: Occurrence Download

description: A dataset containing 274 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Eirenis collaris (Ménétries, 1832)"
 ]
}

 The dataset includes 274 records from 37 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0039304-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hqng03
title: Occurrence Download

description: A dataset containing 210 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Biomphalaria straminea (Dunker, 1848)"
 ]
}

 The dataset includes 210 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010608-171124123535762/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.u35xq9
title: Occurrence Download

description: A dataset containing 1516 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Forsythia viridissima Lindl."
 ]
}

 The dataset includes 1516 records from 204 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006139-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9ebprt
title: Occurrence Download

description: A dataset containing 1202 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Trimeniaceae"
 ]
}

 The dataset includes 1202 records from 23 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0059293-160910150852091/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bf7jhu
title: Occurrence Download

description: A dataset containing 1101 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chamaeleon Cass.",
 "HasCoordinate is true",
 "Continent is Europe",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 1101 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012738-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bgum8h
title: Occurrence Download

description: A dataset containing 136 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Nothocricetulus Lebedev, Bannikova, Neumann, Ushakova, Ivanova & Surov, 2018"
 ]
}

 The dataset includes 136 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006106-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xz30ik
title: Occurrence Download

description: A dataset containing 46 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Atelopus guanujo Coloma, 2002",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 46 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010609-151016162008034/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.d6t6ds
title: Occurrence Download

description: A dataset containing 46 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Acianthus amplexicaulis (F.M.Bailey) Rolfe"
 ]
}

 The dataset includes 46 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012748-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.29szxj
title: Occurrence Download

description: A dataset containing 540456 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Fragaria vesca L."
 ]
}

 The dataset includes 540456 records from 2038 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006161-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fz4mpz
title: Occurrence Download

description: A dataset containing 307 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Williamia krebsii (Mörch, 1877)"
 ]
}

 The dataset includes 307 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0076250-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.o65aip
title: Occurrence Download

description: A dataset containing 935 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Euphorbia nevadensis Boiss. & Reut."
 ]
}

 The dataset includes 935 records from 40 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004878-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kf6fbh
title: Occurrence Download

description: A dataset containing 12385 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Nyctereutes procyonoides (Gray, 1834)"
 ]
}

 The dataset includes 12385 records from 117 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0063773-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.q8juwf
title: Occurrence Download

description: A dataset containing 103 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "BasisOfRecord is Observation",
 "BasisOfRecord is Human Observation",
 "BasisOfRecord is Material sample",
 "BasisOfRecord is Literature Occurrence",
 "BasisOfRecord is Specimen",
 "BasisOfRecord is Living Specimen"
 ]
 },
 "Geometry POLYGON((73.32584 61.23264,73.46043 61.23264,73.46043 61.30199,73.32584 61.30199,73.32584 61.23264))",
 "HasCoordinate is true",
 "TaxonKey is Plantae",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 103 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0048892-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.slxgvu
title: Occurrence Download

description: A dataset containing 161317 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "TaxonKey is Lactuca serriola L.",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 161317 records from 625 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0033054-191105090559680/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ma5ty3
title: Occurrence Download

description: A dataset containing 220286 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Macaulay Library Audio and Video Collection"
 ]
}

 The dataset includes 220286 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0076720-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jtnfz5
title: Occurrence Download

description: A dataset containing 547 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Peru",
 "TaxonKey is Phytotoma raimondii Taczanowski, 1883"
 ]
}

 The dataset includes 547 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056817-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.krusp8
title: Occurrence Download

description: A dataset containing 305 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Camera trap database of Tiger from Rajaji National Park, Uttarakhand"
 ]
}

 The dataset includes 305 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0076719-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xxyuqg
title: Occurrence Download

description: A dataset containing 2476 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Clematis sibirica (L.) Mill."
 ]
}

 The dataset includes 2476 records from 107 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0063781-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.o98cxr
title: Occurrence Download

description: A dataset containing 20574 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "Country is Cyprus",
 "Country is Türkiye",
 "Country is Greece",
 "Country is Syrian Arab Republic",
 "Country is Israel",
 "Country is Lebanon",
 "Country is Egypt",
 "Country is Tunisia",
 "Country is Algeria",
 "Country is Morocco",
 "Country is Spain",
 "Country is France"
 ]
 },
 "HasCoordinate is true",
 "TaxonKey is Rhamnus lycioides L.",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 20574 records from 53 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002751-181108115102211/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.oigdab
title: Occurrence Download

description: A dataset containing 52 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Eleutherodactylus pictissimus eremus Schwartz, 1965"
 ]
}

 The dataset includes 52 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003232-180412121330197/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kjwgmi
title: Occurrence Download

description: A dataset containing 6008 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Year 1999-2019",
 "Geometry POLYGON((-96.65771 34.958,-88.22021 35.10193,-88.61572 41.31082,-96.61377 41.27781,-96.65771 34.958))",
 "DatasetKey is EOD – eBird Observation Dataset",
 "HasCoordinate is true",
 "TaxonKey is Falco peregrinus Tunstall, 1771",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 6008 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002751-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nviuuo
title: Occurrence Download

description: A dataset containing 1250 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Harpia harpyja (Linnaeus, 1758)"
 ]
}

 The dataset includes 1250 records from 63 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003232-180824113759888/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uqw94f
title: Occurrence Download

description: A dataset containing 20310 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Megascops trichopsis (Wagler, 1832)"
 ]
}

 The dataset includes 20310 records from 78 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0057363-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ulnuci
title: Occurrence Download

description: A dataset containing 10 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "StateProvince is boyaca",
 "StateProvince is boyaca department",
 "StateProvince is boyaca dept.",
 "StateProvince is boyacá"
 ]
 },
 {
 "or" : [
 "TaxonKey is Epidendrum macrostachyum Thouars",
 "TaxonKey is Epidendrum macrostachyum Lindl.",
 "TaxonKey is Epidendrum bangii Rolfe"
 ]
 }
 ]
}

 The dataset includes 10 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003232-180925134338326/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yf8syt
title: Occurrence Download

description: A dataset containing 56 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Kingiodendron pinnatum (Roxb. ex DC.) Harms"
 ]
}

 The dataset includes 56 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0061642-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8em9yz
title: Occurrence Download

description: A dataset containing 151 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Year 1970-2000",
 "HasCoordinate is true",
 "TaxonKey is Leucadendron spissifolium (Knight) I.Williams",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 151 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003232-181003121212138/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z32evt
title: Occurrence Download

description: A dataset containing 7691 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "HasCoordinate is true",
 "TaxonKey is Poritidae",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 7691 records from 49 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054464-200221144449610/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.1uwnjt
title: Occurrence Download

description: A dataset listing the 305817 species recorded in GBIF matching the query:
{
 "and" : [
 "Country is Denmark",
 "TaxonKey is Mammalia"
 ]
}

 The dataset's 305817 records were derived from 57 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003232-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.