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

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Neesenbeckia punctoria (Vahl) Levyns",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((35.628 -23.023,35.6007 -22.9702,35.6007 -23.165,35.628 -23.023))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042111-250525065834625/datasets/export for details.
DOI: 10.15468/dl.yegkds
title: Occurrence Download

description: A dataset containing 237 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Calligonum mongolicum Turcz."
 ]
}

 The dataset includes 237 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042112-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5ybd4a
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chlorella M.Beijerinck, 1890",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((30.5701 -24.0715,25.5395 -24.0715,25.5395 -28.5786,30.5701 -28.5786,30.5701 -24.0715))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042115-250525065834625/datasets/export for details.
DOI: 10.6084/m9.figshare.28052606
title: <b>Table S1</b>. Information of 10-SNP windows explaining more than 0.10% of the total additive genetic variance for colostrum quality (Brix, %) in Chinese Holstein cattle

description: none
DOI: 10.6084/m9.figshare.28052606.v7
title: <b>Table S1</b>. Information of 10-SNP windows explaining more than 0.10% of the total additive genetic variance for colostrum quality (Brix, %) in Chinese Holstein cattle

description: none
DOI: 10.6084/m9.figshare.28052606.v6
title: <b>Table S1</b>. Information of 10-SNP windows explaining more than 0.10% of the total additive genetic variance for colostrum quality (Brix, %) in Chinese Holstein cattle

description: none
DOI: 10.6084/m9.figshare.26300143
title: <b>Table S2.</b> significant KEGG pathways and GO terms in candidate gene enrichment in WssGWAS for colostrum quality (Brix<i>,</i> %) in parity 1-3 Chinese Holstein cattle

description: none
DOI: 10.6084/m9.figshare.26300143.v10
title: <b>Table S2.</b> significant KEGG pathways and GO terms in candidate gene enrichment in WssGWAS for colostrum quality (Brix<i>,</i> %) in parity 1-3 Chinese Holstein cattle

description: none
DOI: 10.6084/m9.figshare.26300143.v11
title: <b>Table S2.</b> significant KEGG pathways and GO terms in candidate gene enrichment in WssGWAS for colostrum quality (Brix<i>,</i> %) in parity 1-3 Chinese Holstein cattle

description: none
DOI: 10.15468/dl.p76fwy
title: Occurrence Download

description: A dataset containing 2175 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is Specimen",
 "SpeciesKey is Spea hammondii (Baird, 1859)"
 ]
}

 The dataset includes 2175 records from 47 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042117-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fpfujh
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Neesenbeckia punctoria (Vahl) Levyns",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((35.6306 -23.844,35.6007 -23.8125,35.6007 -24.0157,35.6306 -23.844))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042116-250525065834625/datasets/export for details.
DOI: 10.15468/dl.46jbb5
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chlorella M.Beijerinck, 1890",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((27.1332 -20.158,25.5395 -23.2724,25.5395 -24.0715,30.5701 -24.0715,30.5701 -20.3186,29.6496 -19.6123,28.947 -19.4003,28.1821 -19.4609,27.6072 -19.7214,27.1332 -20.158))"
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042119-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8dejaa
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Oxalis uliginosa Schltr.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((30.0251 -31.3959,30.5701 -30.7329,30.5701 -28.5786,25.5395 -28.5786,25.5395 -32.9007,28.2048 -32.9007,28.5753 -32.6569,29.4902 -31.7517,30.0251 -31.3959))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042120-250525065834625/datasets/export for details.
DOI: 10.15468/dl.cw9snc
title: Occurrence Download

description: A dataset containing 1556 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is Specimen",
 "SpeciesKey is Tlalocohyla smithii (Boulenger, 1902)"
 ]
}

 The dataset includes 1556 records from 35 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042123-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.43gge7
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chlorella M.Beijerinck, 1890",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((25.0214 -34.0501,25.5395 -34.1098,25.5395 -32.9007,20.509 -32.9007,20.509 -34.5676,20.524 -34.555,20.8859 -34.5419,20.9606 -34.4398,21.2995 -34.5131,21.5296 -34.4338,21.8696 -34.4439,22.0323 -34.2835,22.221 -34.2428,22.2566 -34.1304,22.5993 -34.0741,22.9652 -34.1674,23.4069 -34.1858,23.4955 -34.0792,23.6056 -34.0563,24.8471 -34.2877,24.9447 -34.2397,25.0214 -34.0501))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042124-250525065834625/datasets/export for details.
DOI: 10.15468/dl.4qc4ss
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Oxalis uliginosa Schltr.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((30.5701 -24.0715,25.5395 -24.0715,25.5395 -28.5786,30.5701 -28.5786,30.5701 -24.0715))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042126-250525065834625/datasets/export for details.
DOI: 10.15468/dl.mpzwzv
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chlorella M.Beijerinck, 1890",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((32.064 -28.9416,32.4847 -28.5786,30.5701 -28.5786,30.5701 -30.7329,30.6252 -30.6659,31.4179 -29.4257,31.8178 -29.0299,32.064 -28.9416))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042127-250525065834625/datasets/export for details.
DOI: 10.15468/dl.3eh8e9
title: Occurrence Download

description: A dataset containing 44904350 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is iNaturalist Research-grade Observations",
 "TaxonKey is Plantae",
 "HasCoordinate is true",
 {
 "not" : {
 "Issue" : [
 "is Country coordinate mismatch"
 ]
 }
 },
 {
 "not" : {
 "Issue" : [
 "is Coordinate uncertainty meters invalid"
 ]
 }
 },
 {
 "not" : {
 "Issue" : [
 "is Presumed swapped coordinate"
 ]
 }
 },
 {
 "not" : {
 "Issue" : [
 "is Presumed negated longitude"
 ]
 }
 },
 {
 "not" : {
 "Issue" : [
 "is Presumed negated latitude"
 ]
 }
 }
 ]
}

 The dataset includes 44904350 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042100-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uyvu2y
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Oxalis uliginosa Schltr.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((27.1332 -20.158,25.5395 -23.2724,25.5395 -24.0715,30.5701 -24.0715,30.5701 -20.3186,29.6496 -19.6123,28.947 -19.4003,28.1821 -19.4609,27.6072 -19.7214,27.1332 -20.158))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042128-250525065834625/datasets/export for details.
DOI: 10.15468/dl.6z5wz5
title: Occurrence Download

description: A dataset containing 413449 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Papilio machaon Linnaeus, 1758"
 ]
}

 The dataset includes 413449 records from 2952 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0042110-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cjt6y3
title: Occurrence Download

description: A dataset containing 192 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "TaxonKey is one of (Plethodon vandykei Van Denburgh, 1906)"
 ]
}

 The dataset includes 192 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003680-250415084134356/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ua4fda
title: Occurrence Download

description: A dataset containing 1132630 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Achillea millefolium L."
 ]
}

 The dataset includes 1132630 records from 2954 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0296785-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6eskbb
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ephestia kuehniella",
 "Country is Bulgaria",
 "HasCoordinate is true"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003840-250914085247600/datasets/export for details.
DOI: 10.15468/dl.hh8d94
title: Occurrence Download

description: A dataset containing 9731 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Panthera onca"
 ]
}

 The dataset includes 9731 records from 303 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003839-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3eb84f
title: Occurrence Download

description: A dataset containing 40477 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-158.75149 63.65246,-139.29775 64.99558,-134.74063 64.69837,-131.57046 64.69837,-115.71962 63.60863,-105.91191 63.31143,-94.56611 60.63283,-79.63716 58.86225,-77.38548 58.71635,-68.36203 58.13927,-13.58775 66.70773,15.0041 67.36108,15.84349 67.67586,18.36166 68.09555,21.08968 67.8857,22.24385 67.8857,91.91325 64.94783,100.93669 64.73798,144.1653 65.15768,167.58318 60.8185,179.80649 60.42458,179.96121 71.87271,179.31598 76.14686,174.53648 84.21366,106.09543 89.07519,26.77304 89.28504,2.43072 89.91458,-72.91281 88.11995,-150.96063 82.8653,-166.66386 75.77842,-178.69909 72.28713,-178.50535 64.63306,-176.87703 61.0666,-171.94562 61.27644,-161.68935 57.04226,-159.39075 59.12575,-158.75149 63.65246))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Tracheophyta",
 "Year is 2025"
 ]
}

 The dataset includes 40477 records from 21 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003841-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f63na9
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ephestia kuehniella",
 "Country is Cyprus",
 "HasCoordinate is true"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003842-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/wzgn6p
title: SOMLIT-Wimereux (French research infrastructure ILICO) Long Time series in coastal and offshore waters of the eastern English Channel

description: &lt;p&gt;The two SOMLIT-Wimereux time-series data characterize hydrology and plankton biomass and diversity of the eastern English Channel near Boulogne sur mer, located at 50°40,75'N and 1°31,17'E and 1° 24,64'E . Fortnightly measurements have been undertaken since 1998 by a laboratory involving the CNRS, University of Lille and ULCO, named the Laboratory of Oceanology and Geoscience (UMR 8187 LOG) since 2008 (https://log.cnrs.fr). The SOMLIT-Wimereux observation station is a part of the French monitoring network SOMLIT (https://www.somlit.fr/), accredited by the CNRS as a national Earth Science Observatory (Service National d’Observation : SNO). &lt;/p&gt;
DOI: 10.15468/dl.gphjad
title: Occurrence Download

description: A dataset containing 12367 records in GBIF matching the query:
SELECT
 kingdom,
 kingdomkey,
 phylum,
 phylumkey,
 class,
 classkey,
 "order",
 orderkey,
 family,
 familykey,
 genus,
 genuskey,
 species,
 specieskey,
 "year",
 IF(ISNULL(kingdomkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY kingdomkey, "year")) kingdomcount,
 IF(ISNULL(phylumkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY phylumkey, "year")) phylumcount,
 IF(ISNULL(classkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY classkey, "year")) classcount,
 IF(ISNULL(orderkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY orderkey, "year")) ordercount,
 IF(ISNULL(familykey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY familykey, "year")) familycount,
 IF(ISNULL(genuskey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY genuskey, "year")) genuscount,
 COUNT(*) occurrences,
 MIN(GBIF_TEMPORALUNCERTAINTY(eventdate, eventtime)) mintemporaluncertainty,
 MIN(COALESCE(coordinateuncertaintyinmeters, 1000)) mincoordinateuncertaintyinmeters
FROM
 occurrence
WHERE
 occurrence.countrycode = 'PW'
 AND occurrence.occurrencestatus = 'PRESENT'
 AND (occurrence."year" &gt;= 2001 AND occurrence."year" &lt;= 2025)
 AND occurrence.hasgeospatialissues = FALSE
 AND NOT GBIF_STRINGARRAYCONTAINS(occurrence.issue, 'TAXON_MATCH_FUZZY', TRUE)
 AND (occurrence.distancefromcentroidinmeters &gt;= 2000.0 OR occurrence.distancefromcentroidinmeters IS NULL)
 AND NOT occurrence.basisofrecord IN ('FOSSIL_SPECIMEN', 'LIVING_SPECIMEN')
 AND (occurrence.specieskey IS NOT NULL AND occurrence."year" IS NOT NULL)
GROUP BY
 occurrence.kingdom,
 occurrence.kingdomkey,
 occurrence.phylum,
 occurrence.phylumkey,
 occurrence.class,
 occurrence.classkey,
 occurrence."order",
 occurrence.orderkey,
 occurrence.family,
 occurrence.familykey,
 occurrence.genus,
 occurrence.genuskey,
 occurrence.species,
 occurrence.specieskey,
 occurrence."year"

 The dataset's 12367 records were derived from 116 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003803-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/axb7ru
title: Stationary visual census of commercial fishes in Mayotte (2023)

description: &lt;p&gt;Since its establishment in 2010, the Mayotte Marine Natural Park has been promoting fishing activities beyond the lagoon, specifically targeting pelagic species to alleviate fishing pressure on reef species. However, despite these efforts, catches of reef fish remain notably high. In 2020, reef carnivores (groupers, snappers…), constituted approximately 35% of the total catches. Ensuring the sustainability of reef fishing necessitates regular assessments of Mayotte's commercial reef fish populations. &lt;/p&gt;
DOI: 10.5517/ccdc.csd.cc2mjnhb
title: CCDC 2429082: Experimental Crystal Structure Determination

description: Related Article: Paulius Baronas, Gediminas Kreiza, Regimantas Komskis, Saulius Juršėnas|2025|J.Phys.Chem.C|129|12938|doi:10.1021/acs.jpcc.5c03403
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: 10.15468/dl.g8hv6x
title: Occurrence Download

description: A dataset containing 83 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "DatasetKey is EOD – eBird Observation Dataset",
 "GadmGid is USA.15.80_1",
 "Month is one of (May, June, July, April, August)",
 "OccurrenceStatus is Present",
 "TaxonKey is Setophaga cerulea",
 "Year 2010-2025"
 ]
}

 The dataset includes 83 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003843-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.28tayk
title: Occurrence Download

description: A dataset containing 64739 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Vespa velutina nigrithorax",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil)"
 ]
 }
 }
 ]
}

 The dataset includes 64739 records from 181 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003791-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/ewhq32
title: Semi-quantitive microplankton analysis (Sylt Roads Time Series) in the Wadden Sea off List, Sylt, North Sea in 1987

description: Presence absence data of microplankton in the Wadden Sea off List, Sylt, North Sea.
DOI: 10.15468/2zha3e
title: Semi-quantitive microplankton analysis (Sylt Roads Time Series) in the Wadden Sea off List, Sylt, North Sea in 1988

description: Presence absence data of microplankton in the Wadden Sea off List, Sylt, North Sea.
DOI: 10.5281/zenodo.15747939
title: Proton transfer through a charged conduit in respiratory complex I - long range effects and conformational gating

description: If the data and/or scripts supplied in this dataset are used, please cite the following references:

 



Simsive et al., Proton Transfer through a Charged Conduit in Respiratory Complex I: Long-Range Effects and Conformational Gating, JCIM (2025), https://doi.org/10.1021/acs.jcim.5c01365

Zdorevskyi et al. Catalytic relevance of quinol anion in biological energy conversion by respiratory complex I, bioRxiv (2024), https://doi.org/10.1101/2024.09.06.611712

Zdorevskyi et al. Horizontal proton transfer across the antiporter-like subunits in mitochondrial respiratory complex I, Chem. Sci. (2023), https://doi.org/10.1039/d3sc01427d


####################################################################################################################

The dataset lists all input files necessary for launching classical and QM/MM molecular dynamics simulations published in  "Proton transfer through a charged conduit in respiratory complex I - long range effects and conformational gating" by Luka Simsive, Oleksii Zdorevskyi and Vivek Sharma (UH, Finland), https://doi.org/10.1021/acs.jcim.5c01365. Every folder of the dataset represents the respective setup described in Tables S2-S5. Output trajectory files are also uploaded for the selected setups.

Dataset structure

Classical_MD

     500ns_propka

     500ns_L3

QM_MM_MD

     L

     L_US

     M

     M_prime

     M_prime_US

     M_US

     R_prime

    R_prime_US



The simulation protocol is outlined in the Methods section. The folder “Classical_MD” contains 2 subfolders: 500ns_propka (classical MD simulations of the system with the protonation sates obtained from pKa estimates), and 500ns_L3, where protonation states correspond to setup L3, Table S2.

Each subdirectory of “QM_MM_MD” contains the respective QM region: L (Table S2), M (Table S3), M_prime (Table S4), R_prime (Table S5). Subfolders “*_US” contain data from umbrella sampling simulations of the respective region.