cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.14286476
title: Unravelling the Structure-Function Relationship and Mechanism of an important Spiro-Forming Nitrilase Using Metadynamics and Quantum Molecular Dynamics

description: The nitrilase from Bacillus safensis (BsNIT) is a spiro-forming enzyme with significant potential in the bioremediation of nitrile pollutants such as benzonitrile and glutaronitrile. Despite its environmental and industrial relevance, its structure-function relationships and mechanistic details remain poorly understood. This study employs metadynamics and quantum molecular dynamics (QMD) simulations to delineate BsNIT’s structure-function relationships with relevant substrates. Metadynamics simulations identified distinct substrate association and dissociation pathways, with the T1 tunnel emerging as the primary diffusion route for substrates and products. Tyrosine-gated residues within the tunnel, alongside conserved active site residues, were crucial for orienting nitrile substrates and enabling efficient binding. Comparing BsNIT to Spirosoma linguale DSM 74 (SINIT) provides a clearer understanding of how variations in active site architecture and mechanisms, particularly the events revealed in our QM studies, favour certain nitrilases for amide formation while others preferentially catalyse hydrolysis. QMD simulations further revealed mechanistic insights, including Cys164’s nucleophilic attack and Glu48’s proton hopping via a water-mediated relay, which significantly reduced activation energy for hydrolysis. The critical transition state (TS1), corresponding to covalent substrate binding, exhibited an energy barrier of 14.8 kcal.mol-1, defining it as the rate-limiting step.Based on these studies’ key mutations in the tunnel gating residues (Y276, Y278 and Y279) and mutations of Salt-bridges residues (R67-D275, K75-E271, and K68-E229) are proposed to enhance the BsNIT’s substrate specificity for more bulky nitriles pollutants with increased efficiency. This computational analysis highlighted BsNIT’s structural adaptations for catalytic efficiency, particularly in its interactions with benzonitrile and glutaronitrile. The study provides mechanistic insights into substrate binding, product release, and active site dynamics, and a comparative study with amide forming nitrilase SlNIT for enhancing our understanding of how BsNIT’s structure facilitates its function. These insights pave the way for the development of engineered BsNIT variants with enhanced activity and specificity towards specific nitrile pollutants, potentially leading to more effective bioremediation strategies.
DOI: 10.5281/zenodo.14614823
title: Copper occurrence data related to EFSA statement on the update of maximum residue levels (MRLs) for copper compounds and exposure assessment from all sources

description: The file contains the raw occurrence dataset on copper in food as extracted from EFSA DWH on 13th of February 2024 and presented in the EFSA publication "Statement on the update of maximum residue levels (MRLs) for copper compounds in light of the EFSA scientific opinion on the re-evaluation of the Health-Based Guidance Values (HBGV) and exposure assessment from all sources". The data is provided in csv format. This dataset is compliant with EFSA SSD2 data model and contains two additional columns documenting issues identified in the cleaning process (column: issue) and the action taken (column: action) to address the issue (e.g. update values in specific fields)
description: EU; csv; pesticides.mrl@efsa.europa.eu
DOI: 10.5281/zenodo.14614824
title: Copper occurrence data related to EFSA statement on the update of maximum residue levels (MRLs) for copper compounds and exposure assessment from all sources

description: The file contains the raw occurrence dataset on copper in food as extracted from EFSA DWH on 13th of February 2024 and presented in the EFSA publication "Statement on the update of maximum residue levels (MRLs) for copper compounds in light of the EFSA scientific opinion on the re-evaluation of the Health-Based Guidance Values (HBGV) and exposure assessment from all sources". The data is provided in csv format. This dataset is compliant with EFSA SSD2 data model and contains two additional columns documenting issues identified in the cleaning process (column: issue) and the action taken (column: action) to address the issue (e.g. update values in specific fields)
description: EU; csv; pesticides.mrl@efsa.europa.eu
DOI: 10.15468/dl.znv2yw
title: Occurrence Download

description: A dataset containing 10632 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Eptesicus serotinus (Schreber, 1774)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2013",
 "Year is less than or equal to 2018",
 "CoordinateUncertaintyInMeters is less than or equal to 1000"
 ]
}

 The dataset includes 10632 records from 171 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0066305-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14513675
title: Dataset of "Preparation of novel lithiated high-entropy spinel type oxyhalides and their electrochemical performance in Li-ion batteries "

description: Electrochemical measurements carried out using the 2032-coin cells with the Li-metal anode have shown voltammetric charge capacities of 450, 694, and 593 mAh g-1 for HEOFe, LiHEOFeCl, and LiHEOFeF, respectively.Galvanostatic chronopotentiometry at 1 C rate confirmed high initial charge capacities for all the samples but galvanostatic curves exhibited a capacity decay over 100 charging/discharging cycles. Raman spectroelectrochemistry measured on the LiHEOFeF sample proved the reversibility of the electrochemical process for initial charging/discharging cycles. Electrochemical impedance spectroscopy revealed the lowest initial charge transfer resistance for LiHEOFeCl and its gradual decrease both for LiHEOFeCl and LiHEOFeF during galvanostatic cycling, whereas the charge transfer resistance of HEOFe slightly increases over 100 galvanostatic cycles due to different mechanism of the electrochemical reduction.
DOI: 10.5281/zenodo.14536276
title: OpenFE 2024 Industry Benchmarking Project, Results from Merck private Dataset 2

description: OpenFE 2024 Industry Benchmarking Project, Results from private set Merck 2. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBenchmarks2024
DOI: 10.5281/zenodo.14536277
title: OpenFE 2024 Industry Benchmarking Project, Results from Merck private Dataset 2

description: OpenFE 2024 Industry Benchmarking Project, Results from private set Merck 2. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBenchmarks2024
DOI: 10.5281/zenodo.14638062
title: US Apiculture Market 2024 To 2033

description: US Apiculture Market Size, Trends and Insights By Type (Honey, Beeswax, Royal Jelly), By End User (Pharmaceutical Industry, Cosmetics and Personal Care Industry, Food Industry), By Methods (Traditional Beekeeping, Modern Beekeeping) and By Region - Industry Overview, Statistical Data, Competitive Analysis, Share, Outlook, and Forecast 2024–2033.

Reports Description

US Apiculture Market was valued at USD 561.8 Million in 2024 and is expected to reach USD 785.8 Million by 2033, at a CAGR of 4.3% during the forecast period 2024 – 2033.

Apiculture is the practice of beekeeping that involves managing and cultivating honeybee colonies to produce honey, beeswax, pollen, royal jelly, and other hive products.

For more information, DOWNLOAD FREE SAMPLE Now at https://www.custommarketinsights.com/request-for-free-sample/?reportid=50548
DOI: 10.5281/zenodo.14638063
title: US Apiculture Market 2024 To 2033

description: US Apiculture Market Size, Trends and Insights By Type (Honey, Beeswax, Royal Jelly), By End User (Pharmaceutical Industry, Cosmetics and Personal Care Industry, Food Industry), By Methods (Traditional Beekeeping, Modern Beekeeping) and By Region - Industry Overview, Statistical Data, Competitive Analysis, Share, Outlook, and Forecast 2024–2033.

Reports Description

US Apiculture Market was valued at USD 561.8 Million in 2024 and is expected to reach USD 785.8 Million by 2033, at a CAGR of 4.3% during the forecast period 2024 – 2033.

Apiculture is the practice of beekeeping that involves managing and cultivating honeybee colonies to produce honey, beeswax, pollen, royal jelly, and other hive products.

For more information, DOWNLOAD FREE SAMPLE Now at https://www.custommarketinsights.com/request-for-free-sample/?reportid=50548
DOI: 10.15468/dl.tx8j6b
title: Occurrence Download

description: A dataset containing 235 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Africa",
 "Country is Malawi",
 "OccurrenceStatus is Present",
 "TaxonKey is Poicephalus cryptoxanthus (W.Peters, 1854)",
 "Year 2010-2025"
 ]
}

 The dataset includes 235 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0066308-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f5tbnz
title: Occurrence Download

description: A dataset containing 60 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "TaxonKey is Meretrix meretrix (Linnaeus, 1758)"
 ]
}

 The dataset includes 60 records from 17 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0066307-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fnmxz6
title: Occurrence Download

description: A dataset containing 928 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Nyctalus lasiopterus (Schreber, 1780)",
 "HasCoordinate is true",
 "Year is greater than or equal to 2013",
 "Year is less than or equal to 2018",
 "CoordinateUncertaintyInMeters is less than or equal to 1000"
 ]
}

 The dataset includes 928 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0066309-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25392/leicester.data.28194368
title: Solar wind observations from BepiColombo BERM during 7-11 December 2023

description: This dataset contains unreleased data from the BepiColombo mission for the period 2023-12-07 to 2023-12-11 during the cruise phase to Mercury. In particular, it contains energetic particles from the BERM instrument (Pinto et al. 2022).<br>****************IMPORTANT NOTE****************<br>These data have not been released yet to the Planetary Science Archive (PSA). As consequence, they may still suffer some changes due to future calibrations before they are released to the PSA.Therefore, <b>we strongly encourage all the users to contact the following people</b> before using this dataset.<br>Dr Beatriz Sánchez-Cano, University of Leicester, BepiColombo Guest Investigator, bscmdr1@leicester.ac.ukDr Marco Pinto, European Space Agency, mgpinto11@gmail.com*********************************************************File descriptions:- BERM file, named: “SEPe_20231207-20231211.csv”It contains calibrated data in flux units "particles/cm2/sr/s/MeV". Each column has the following information:1: UT Time (YYYY-MM-DD HH:MM:SS)2: E_BIN_1[0.21MeV]3: E_BIN_2[0.32MeV]4: E_BIN_3[0.3MeV]5: P_BIN_1[0.29MeV]where, E means electrons, and P means protons.<br>Reference:Pinto, M., Sanchez-Cano, B., Moissl, R. <i>et al.</i> The BepiColombo Environment Radiation Monitor, BERM. <i>Space Sci Rev</i> <b>218</b>, 54 (2022). https://doi.org/10.1007/s11214-022-00922-2
DOI: 10.25392/leicester.data.28194368.v1
title: Solar wind observations from BepiColombo BERM during 7-11 December 2023

description: This dataset contains unreleased data from the BepiColombo mission for the period 2023-12-07 to 2023-12-11 during the cruise phase to Mercury. In particular, it contains energetic particles from the BERM instrument (Pinto et al. 2022).<br>****************IMPORTANT NOTE****************<br>These data have not been released yet to the Planetary Science Archive (PSA). As consequence, they may still suffer some changes due to future calibrations before they are released to the PSA.Therefore, <b>we strongly encourage all the users to contact the following people</b> before using this dataset.<br>Dr Beatriz Sánchez-Cano, University of Leicester, BepiColombo Guest Investigator, bscmdr1@leicester.ac.ukDr Marco Pinto, European Space Agency, mgpinto11@gmail.com*********************************************************File descriptions:- BERM file, named: “SEPe_20231207-20231211.csv”It contains calibrated data in flux units "particles/cm2/sr/s/MeV". Each column has the following information:1: UT Time (YYYY-MM-DD HH:MM:SS)2: E_BIN_1[0.21MeV]3: E_BIN_2[0.32MeV]4: E_BIN_3[0.3MeV]5: P_BIN_1[0.29MeV]where, E means electrons, and P means protons.<br>Reference:Pinto, M., Sanchez-Cano, B., Moissl, R. <i>et al.</i> The BepiColombo Environment Radiation Monitor, BERM. <i>Space Sci Rev</i> <b>218</b>, 54 (2022). https://doi.org/10.1007/s11214-022-00922-2
DOI: 10.15468/dl.5dfttp
title: Occurrence Download

description: A dataset containing 11 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Plebejus allardi (Oberthür, 1874)"
 ]
}

 The dataset includes 11 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0174508-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.c5fxjm
title: Occurrence Download

description: A dataset containing 224 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Oxyuranus Kinghorn, 1923",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1900",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "OccurrenceStatus is Present",
 {
 "not" : {
 "EstablishmentMeans" : [
 "is one of (MANAGED, INTRODUCED)"
 ]
 }
 },
 "CoordinateUncertaintyInMeters is less than or equal to 1000"
 ]
}

 The dataset includes 224 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011011-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.y6e97j
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is MfN - Fossil plants (Cenophytic)",
 "BasisOfRecord is Specimen"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0204208-210914110416597/datasets/export for details.
DOI: 10.15468/dl.j85ydf
title: Occurrence Download

description: A dataset containing 30753936 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Norwegian Species Observation Service"
 ]
}

 The dataset includes 30753936 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011023-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.p7a8he
title: Occurrence Download

description: A dataset containing 141 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is France",
 "TaxonKey is Gyraulus parvus (Say, 1817)"
 ]
}

 The dataset includes 141 records from 29 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0112514-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.m3whp8
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pissodes terminalis Hopping, 1920",
 {
 "not" : {
 "DatasetKey" : [
 "is Global database of alien macrofungi"
 ]
 }
 },
 {
 "or" : [
 "Country is Argentina",
 "Country is Argentina"
 ]
 }
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0321101-210914110416597/datasets/export for details.
DOI: 10.15468/dl.nwrfkt
title: Occurrence Download

description: A dataset containing 6136 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Galeopsis segetum Neck., Hibiscus trionum L., Pilosella alpicola (Hoppe) F.W.Schultz & Sch.Bip., Koelreuteria paniculata Laxm.)",
 "Geometry POLYGON((-9.36035 44.71551,-10.59082 42.81152,-11.82129 36.80928,-7.69043 36.17336,-3.38379 35.88905,3.12012 38.13456,9.18457 38.20366,11.7334 37.16032,12.78809 34.74161,17.09473 33.79741, 23.15918 34.23451,30.10254 32.62087,33.2666 32.99024,35.72754 35.03,33.00293 35.53223,28.69629 35.17381,28.34473 36.31513,25.7959 37.50973,24.91699 39.90974,28.78418 40.6473,30.71777 41.17865,36.87012 45.213,38.18848 46.98025,38.71582 47.7541,39.94629 47.93107,40.20996 49.61071,37.0459 50.34546,35.72754 50.40152,33.79395 52.26816,31.68457 51.94426,31.4209 53.27835,32.56348 53.43572,30.98145 54.77535,30.89355 55.52863,28.43262 56.02295,27.20215 57.65716,27.37793 58.30949,27.90527 59.17593,29.66309 59.88894,27.6416 60.58697,31.50879 62.75473,28.78418 69.83962,30.89355 70.28912,29.22363 71.55274,21.75293 71.30079,14.28223 70.14036,11.38184 67.47492,4.87793 63.66576,-5.53711 71.52491,-10.63477 71.69129,-21.5332 67.74276,-28.56445 65.36684,-24.3457 61.35461,-9.36035 44.71551))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "Year is less than or equal to 2021"
 ]
}

 The dataset includes 6136 records from 147 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0162356-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wfapzg
title: Occurrence Download

description: A dataset containing 9794 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "TaxonKey is Croton L."
 ]
}

 The dataset includes 9794 records from 145 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011499-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.q73d45
title: Occurrence Download

description: A dataset containing 147 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Austria",
 "TaxonKey is Gyraulus parvus (Say, 1817)"
 ]
}

 The dataset includes 147 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0112523-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yber6w
title: Occurrence Download

description: A dataset containing 31098 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Sisymbrium altissimum L."
 ]
}

 The dataset includes 31098 records from 415 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0162367-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gmhzku
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Chile",
 "DatasetKey is Datos observacionales sobre biodiversidad Ministerio del Medio Ambiente 2015",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Galictis cuja (Molina, 1782)",
 "Year 1974-2023"
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011503-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mz6kf3
title: Occurrence Download

description: A dataset containing 5358 species occurrences available in GBIF matching the query:
{
 "and" : [
 "InstitutionCode is CMN",
 "OccurrenceStatus is Present",
 {
 "or" : [
 "RecordedBy is LAING, H.M.",
 "RecordedBy is Laing, Hamilton M."
 ]
 }
 ]
}

 The dataset includes 5358 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0112539-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.t3x442
title: Occurrence Download

description: A dataset containing 779 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Africa",
 "Country is Ghana",
 "OccurrenceStatus is Present",
 "TaxonKey is Cedrela odorata L."
 ]
}

 The dataset includes 779 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002990-240130105604617/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z4kjza
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Phytophthora cryptogea Pethybr. & Laff.",
 {
 "not" : {
 "DatasetKey" : [
 "is Global database of alien macrofungi"
 ]
 }
 },
 {
 "or" : [
 "Country is Argentina",
 "Country is Argentina"
 ]
 }
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0321096-210914110416597/datasets/export for details.
DOI: 10.15468/dl.qu8c7j
title: Occurrence Download

description: A dataset containing 4878 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Cnephalocotes obscurus (Blackwall, 1834), Drassyllus lutetianus (L.Koch, 1866))",
 "Geometry POLYGON((-9.36035 44.71551,-10.59082 42.81152,-11.82129 36.80928,-7.69043 36.17336,-3.38379 35.88905,3.12012 38.13456,9.18457 38.20366,11.7334 37.16032,12.78809 34.74161,17.09473 33.79741, 23.15918 34.23451,30.10254 32.62087,33.2666 32.99024,35.72754 35.03,33.00293 35.53223,28.69629 35.17381,28.34473 36.31513,25.7959 37.50973,24.91699 39.90974,28.78418 40.6473,30.71777 41.17865,36.87012 45.213,38.18848 46.98025,38.71582 47.7541,39.94629 47.93107,40.20996 49.61071,37.0459 50.34546,35.72754 50.40152,33.79395 52.26816,31.68457 51.94426,31.4209 53.27835,32.56348 53.43572,30.98145 54.77535,30.89355 55.52863,28.43262 56.02295,27.20215 57.65716,27.37793 58.30949,27.90527 59.17593,29.66309 59.88894,27.6416 60.58697,31.50879 62.75473,28.78418 69.83962,30.89355 70.28912,29.22363 71.55274,21.75293 71.30079,14.28223 70.14036,11.38184 67.47492,4.87793 63.66576,-5.53711 71.52491,-10.63477 71.69129,-21.5332 67.74276,-28.56445 65.36684,-24.3457 61.35461,-9.36035 44.71551))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "Year is less than or equal to 2021"
 ]
}

 The dataset includes 4878 records from 142 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0170053-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.