Research Data Leeds Repository

First Principles Modelling of the Ion Binding Capacity of Finger Millet

Citation

Chappell, Helen and Devi, Apramita and Yong, Wei C. M. and Lin, Tsair-Fuh (2023) First Principles Modelling of the Ion Binding Capacity of Finger Millet. University of Leeds. [Dataset] https://doi.org/10.5518/1358¹

Dataset description

Input and output CASTEP files of K, Ca and Zn binding to single arbinoxylan chains.

Keywords:	milet, xylans, dft, ion-binding
Divisions:	Faculty of Engineering and Physical Sciences > School of Food Science and Nutrition2
Related resources:	Location Type https://doi.org/10.1038/s41538-024-00270-13 Publication https://eprints.whiterose.ac.uk/212520/4 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	24 Apr 2024 14:52
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/12725
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Chappell, Helen https://orcid.org/0000-0003-2043-04226 University of Leeds https://ror.org/024mrxd33 ror Devi, Apramita https://orcid.org/0000-0003-4920-27497 University of California, Davis https://ror.org/05rrcem69 ror Yong, Wei C. M. https://orcid.org/0009-0001-9348-68258 University of Leeds https://ror.org/024mrxd33 ror Lin, Tsair-Fuh https://orcid.org/0000-0002-2439-90909 National Cheng Kung University, Taiwan https://ror.org/01b8kcc49 ror Type of data: Dataset Publication date: 2023 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: Helen Chappell10 Last Modified: 03 Sep 2024 13:28

Files

Documentation

readme [1kB] 11 readme [1kB] 12 readme [1kB] 13 Security: Anyone File name: readme_Chappell_2023.txt14 Content type: Documentation Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1kB

Data

Dataset.zip [19MB] 15 Dataset.zip [19MB] 16 Dataset.zip [19MB] 17 Security: Anyone File name: Dataset.zip18 Content type: Data Description: Input and output CASTEP files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 19MB

• 1. https://doi.org/10.5518/1358
• 2. https://archive.researchdata.leeds.ac.uk/view/divisions/SFSN/
• 3. https://doi.org/10.1038/s41538-024-00270-1
• 4. https://eprints.whiterose.ac.uk/212520/
• 5. https://archive.researchdata.leeds.ac.uk/id/eprint/1272
• 6. https://orcid.org/0000-0003-2043-0422
• 7. https://orcid.org/0000-0003-4920-2749
• 8. https://orcid.org/0009-0001-9348-6825
• 9. https://orcid.org/0000-0002-2439-9090
• 10. mailto:Helen Chappell
• 11. https://archive.researchdata.leeds.ac.uk/1272/2/readme_Chappell_2023.txt
• 12. https://archive.researchdata.leeds.ac.uk/1272/2/readme_Chappell_2023.txt
• 13. https://archive.researchdata.leeds.ac.uk/1272/2/readme_Chappell_2023.txt
• 14. https://archive.researchdata.leeds.ac.uk/1272/2/readme_Chappell_2023.txt
• 15. https://archive.researchdata.leeds.ac.uk/1272/1/Dataset.zip
• 16. https://archive.researchdata.leeds.ac.uk/1272/1/Dataset.zip
• 17. https://archive.researchdata.leeds.ac.uk/1272/1/Dataset.zip
• 18. https://archive.researchdata.leeds.ac.uk/1272/1/Dataset.zip