Research Data Leeds Repository

First Principles Modelling of the Ion Binding Capacity of Finger Millet

Chappell, Helen and Devi, Apramita and Yong, Wei Cong Matthew and Lin, Tsair-Fuh (2023) First Principles Modelling of the Ion Binding Capacity of Finger Millet. University of Leeds. [Dataset] https://doi.org/10.5518/1358

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 Nutrition
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/1272
Additional details Additional details Creators: 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/0000-0003-2043-0422 University of Leeds https://ror.org/024mrxd33 ror Devi, Apramita University of California, Davis https://ror.org/05rrcem69 ror Yong, Wei Cong Matthew https://orcid.org/0009-0001-9348-6825 University of Leeds https://ror.org/024mrxd33 ror Lin, Tsair-Fuh https://orcid.org/0000-0002-2439-9090 National Cheng Kung University, Taiwan https://ror.org/01b8kcc49 ror Type of data: Dataset Publication date: 2023 Resource language: English Publisher: University of Leeds Contact Email Address: Helen Chappell Last Modified: 25 Apr 2024 14:04

Files

Documentation

readme [1kB] readme [1kB] readme [1kB] Visible to: Anyone File name: readme_Chappell_2023.txt 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] Dataset.zip [19MB] Dataset.zip [19MB] Visible to: Anyone File name: Dataset.zip 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