{"accessLimitation":{"value":"noLimitations","availability":"Available","description":"Access to the resource is not subject to any access limitations and is available to all users without restriction.","uri":"http://vocab.nerc.ac.uk/collection/N07/current/UNRS/"},"authors":[{"familyName":"Wang","givenName":"Y.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"wangyunqing46@163.com","fullName":"Wang, Y."},{"familyName":"Carter","givenName":"L.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"L.J.Carter@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0002-1146-7920","fullName":"Carter, L."},{"familyName":"Smith","givenName":"J.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"J.Smith252@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0002-7465-6067","fullName":"Smith, J."},{"familyName":"Chappell","givenName":"H.F.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"H.F.Chappell@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0003-2043-0422","fullName":"Chappell, H.F."}],"availability":"Available","citation":{"authors":["Wang, Y.","Carter, L.","Smith, J.","Chappell, H.F."],"bibtex":"https://catalogue.ceh.ac.uk/documents/ce86e353-5068-48a6-99bc-4898201d6e6b/citation?format=bib","day":19,"doi":"10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b","month":6,"publisher":"NERC EDS Environmental Information Data Centre","resourceTypeGeneral":"nonGeographicDataset","ris":"https://catalogue.ceh.ac.uk/documents/ce86e353-5068-48a6-99bc-4898201d6e6b/citation?format=ris","title":"Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces","url":"https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b","year":2024},"custodians":[{"organisationName":"NERC EDS Environmental Information Data Centre","organisationIdentifier":"https://ror.org/04xw4m193","role":"custodian","email":"info@eidc.ac.uk"}],"datasetReferenceDate":{"publicationDate":"2024-06-19"},"description":"These data comprise input and output files from first principles molecular dynamics calculations on the soil mineral kaolinite, detailing its interactions with four different veterinary antibiotics, namely enrofloxacin, florfenicol, ciprofloxacin and florfenicol amine. The dataset includes the final, complete molecular dynamics trajectories of the sorption process of each antibiotic on the mineral surfaces (Al-terminated or Si-terminated). The data were collected as part of the NERC Exploring the Frontiers grant (Grant No. NE/X009572/1), ‘Antibiotic chemistry in agricultural soils: modelling mineral-antibiotic interactions from first principles’. The work fits within the broad field of ‘emerging contaminants’ in the environment, and understanding drivers of antimicrobial resistance (AMR).","distributionFormats":[{"name":"castep","version":"unknown"},{"name":"cell","version":"unknown"},{"name":"param","version":"unknown"},{"name":"cif","version":"unknown"},{"name":"markdown","type":"text/plain","version":"unknown"}],"distributorContacts":[{"organisationName":"NERC EDS Environmental Information Data Centre","organisationIdentifier":"https://ror.org/04xw4m193","role":"distributor","email":"info@eidc.ac.uk"}],"funding":[{"funderName":"Natural Environment Research Council","funderIdentifier":"https://ror.org/02b5d8509","awardTitle":"Antibiotic chemistry in agricultural soils: modelling mineral-antibiotic interactions from first principles.","awardNumber":"NE/X009572/1","awardURI":"https://gtr.ukri.org/projects?ref=NE/X009572/1","orcid":false,"ror":true}],"id":"ce86e353-5068-48a6-99bc-4898201d6e6b","incomingCitationCount":0,"infoLinks":[{"url":"https://data-package.ceh.ac.uk/sd/ce86e353-5068-48a6-99bc-4898201d6e6b.zip","name":"Supporting information","description":"Supporting information available to assist in re-use of this dataset","function":"information","type":"OTHER"}],"inspireThemes":[{"theme":"Agricultural and Aquaculture Facilities","uri":"http://inspire.ec.europa.eu/theme/af"}],"keywordsOther":[{"value":"emerging contaminants"},{"value":"sorption chemistry"},{"value":"kaolinite"},{"value":"veterinary medicine","uri":"http://www.eionet.europa.eu/gemet/concept/8951"},{"value":"veterinary antibiotics"}],"keywordsTheme":[{"value":"Environmental risk","uri":"http://onto.nerc.ac.uk/CEHMD/topic/5"}],"licences":[{"value":"This resource is available under the terms of the Open Government Licence","code":"license","uri":"https://eidc.ac.uk/licences/ogl/plain"}],"lineage":"The data were collected on the high-performance computers at Leeds University (ARC4) and the national facility ARCHER2. The data were collected throughout 2023. The data were collected as part of a NERC Exploring the Frontiers Grant Awarded in November 2022.","metadataDate":"2026-06-29T16:09:18","notGEMINI":false,"onlineResources":[{"url":"https://catalogue.ceh.ac.uk/datastore/eidchub/ce86e353-5068-48a6-99bc-4898201d6e6b","name":"Download the data","description":"Download a copy of this data","function":"fileAccess","type":"OTHER"},{"url":"https://data-package.ceh.ac.uk/sd/ce86e353-5068-48a6-99bc-4898201d6e6b.zip","name":"Supporting information","description":"Supporting information available to assist in re-use of this dataset","function":"information","type":"OTHER"}],"pointsOfContact":[{"familyName":"Chappell","givenName":"H.F.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"pointOfContact","email":"H.F.Chappell@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0003-2043-0422","address":{"deliveryPoint":"University of Leeds, Woodhouse,","city":"Leeds","postalCode":"LS2 9JT","country":"United Kingdom"},"fullName":"Chappell, H.F.","pointOfContact":"University of Leeds"}],"publicationDate":"2024-06-19T00:00:00.000Z","publishers":[{"organisationName":"NERC EDS Environmental Information Data Centre","organisationIdentifier":"https://ror.org/04xw4m193","role":"publisher","email":"info@eidc.ac.uk"}],"resourceIdentifiers":[{"code":"https://catalogue.ceh.ac.uk/id/ce86e353-5068-48a6-99bc-4898201d6e6b"},{"code":"10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b","codeSpace":"doi"}],"resourceType":{"value":"nonGeographicDataset"},"responsibleParties":[{"familyName":"Chappell","givenName":"H.F.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"pointOfContact","email":"H.F.Chappell@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0003-2043-0422","address":{"deliveryPoint":"University of Leeds, Woodhouse,","city":"Leeds","postalCode":"LS2 9JT","country":"United Kingdom"},"fullName":"Chappell, H.F.","pointOfContact":"University of Leeds"},{"familyName":"Wang","givenName":"Y.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"wangyunqing46@163.com","fullName":"Wang, Y."},{"familyName":"Carter","givenName":"L.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"L.J.Carter@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0002-1146-7920","fullName":"Carter, L."},{"familyName":"Smith","givenName":"J.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"J.Smith252@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0002-7465-6067","fullName":"Smith, J."},{"familyName":"Chappell","givenName":"H.F.","organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"author","email":"H.F.Chappell@leeds.ac.uk","nameIdentifier":"https://orcid.org/0000-0003-2043-0422","fullName":"Chappell, H.F."},{"organisationName":"NERC EDS Environmental Information Data Centre","organisationIdentifier":"https://ror.org/04xw4m193","role":"custodian","email":"info@eidc.ac.uk"},{"organisationName":"NERC EDS Environmental Information Data Centre","organisationIdentifier":"https://ror.org/04xw4m193","role":"publisher","email":"info@eidc.ac.uk"},{"organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"rightsHolder"}],"rightsHolders":[{"organisationName":"University of Leeds","organisationIdentifier":"https://ror.org/024mrxd33","role":"rightsHolder"}],"title":"Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces","topicCategories":[{"value":"farming","uri":"http://inspire.ec.europa.eu/metadata-codelist/TopicCategory/farming"},{"value":"environment","uri":"http://inspire.ec.europa.eu/metadata-codelist/TopicCategory/environment"}],"topics":["http://onto.nerc.ac.uk/CEHMD/topic/5"],"type":"nonGeographicDataset","uri":"https://catalogue.ceh.ac.uk/id/ce86e353-5068-48a6-99bc-4898201d6e6b","useConstraints":[{"value":"This resource is available under the terms of the Open Government Licence","code":"license","uri":"https://eidc.ac.uk/licences/ogl/plain"}]}