ce86e353-5068-48a6-99bc-4898201d6e6b English ISO/IEC 8859-1 (also known as Latin 1) nonGeographicDataset nonGeographicDataset NERC EDS Environmental Information Data Centre Lancaster Environment Centre, Library Avenue, Bailrigg Lancaster LA1 4AP UK info@eidc.ac.uk https://eidc.ac.uk/ EIDC website The Environmental Information Data Centre (EIDC) is the UK's national data centre for terrestrial and freshwater sciences. information pointOfContact 2025-11-21T09:30:40 UK GEMINI 2.3 Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces 2024-06-19 publication https://catalogue.ceh.ac.uk/id/ce86e353-5068-48a6-99bc-4898201d6e6b 10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b doi: Wang, Y., Carter, L., Smith, J., Chappell, H.F. (2024). Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces. NERC EDS Environmental Information Data Centre 10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b 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). Full details about this nonGeographicDataset can be found at https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b Chappell, H.F. University of Leeds H.F.Chappell@leeds.ac.uk https://orcid.org/0000-0003-2043-0422 ORCID record ORCID is an open, non-profit, community-driven effort to create and maintain a registry of unique researcher identifiers and a transparent method of linking research activities and outputs to these identifiers. information pointOfContact Wang, Y. University of Leeds wangyunqing46@163.com author Carter, L. University of Leeds L.J.Carter@leeds.ac.uk https://orcid.org/0000-0002-1146-7920 ORCID record ORCID is an open, non-profit, community-driven effort to create and maintain a registry of unique researcher identifiers and a transparent method of linking research activities and outputs to these identifiers. information author Smith, J. University of Leeds J.Smith252@leeds.ac.uk https://orcid.org/0000-0002-7465-6067 ORCID record ORCID is an open, non-profit, community-driven effort to create and maintain a registry of unique researcher identifiers and a transparent method of linking research activities and outputs to these identifiers. information author Chappell, H.F. University of Leeds H.F.Chappell@leeds.ac.uk https://orcid.org/0000-0003-2043-0422 ORCID record ORCID is an open, non-profit, community-driven effort to create and maintain a registry of unique researcher identifiers and a transparent method of linking research activities and outputs to these identifiers. information author NERC EDS Environmental Information Data Centre info@eidc.ac.uk custodian NERC EDS Environmental Information Data Centre info@eidc.ac.uk publisher University of Leeds EMAIL NOT PROVIDED owner Agricultural and Aquaculture Facilities theme GEMET - INSPIRE themes, version 1.0 2008-06-01 publication veterinary medicine GEMET - Concepts, version 4.1.3 2019-01-28 creation Environmental risk emerging contaminants sorption chemistry kaolinite veterinary antibiotics otherRestrictions no limitations otherRestrictions This resource is available under the terms of the Open Government Licence otherRestrictions If you reuse this data, you should cite: Wang, Y., Carter, L., Smith, J., Chappell, H.F. (2024). Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces. NERC EDS Environmental Information Data Centre https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b English utf8 farming environment castep cell param cif markdown NERC EDS Environmental Information Data Centre info@eidc.ac.uk distributor https://catalogue.ceh.ac.uk/datastore/eidchub/ce86e353-5068-48a6-99bc-4898201d6e6b Download the data Download a copy of this data fileAccess https://data-package.ceh.ac.uk/sd/ce86e353-5068-48a6-99bc-4898201d6e6b.zip Supporting information Supporting information available to assist in re-use of this dataset information nonGeographicDataset nonGeographicDataset Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services 2010-12-08 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.