Wang, Y.; Carter, L.; Smith, J.; Chappell, H.F.
Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces
Cite this dataset as:
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
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This dataset is available under the terms of the Open Government Licence
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wget --user=YOUR_USERNAME --password=YOUR_PASSWORD --auth-no-challenge https://catalogue.ceh.ac.uk/datastore/eidchub/ce86e353-5068-48a6-99bc-4898201d6e6b
https://doi.org/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).
Publication date: 2024-06-19
View numbers valid from 19 June 2024 Download numbers valid from 20 June 2024 (information prior to this was not collected)
Formats
castep, cell, param, cif, markdown
Provenance & quality
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.
Licensing and constraints
This dataset is available under the terms of the Open Government Licence
Cite this dataset as:
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
Correspondence/contact details
Chappell, H.F.
University of Leeds
University of Leeds, Woodhouse,
Leeds
LS2 9JT
UNITED KINGDOM
H.F.Chappell@leeds.ac.uk
Leeds
LS2 9JT
UNITED KINGDOM
Authors
Wang, Y.
University of Leeds
Other contacts
Rights holder
University of Leeds
Custodian
NERC EDS Environmental Information Data Centre
info@eidc.ac.uk
Publisher
NERC EDS Environmental Information Data Centre
info@eidc.ac.uk
Additional metadata
Keywords
Funding
Natural Environment Research Council Award: NE/X009572/1
Last updated
20 June 2024 08:16