1. ABOUT THE DATASET
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Title:	First Principles Modelling of the Ion Binding Capacity of Finger Millet


Creator(s): Helen Chappell[1], Apramita Devi[2], Yong Wei Matthew Cong[1], Tsair-Fuh Lin[3]
Organisation(s): 1. University of Leeds, 2. University of California Davis, 3. National Cheng Kung University Taiwan.

Rights-holder(s):Unless otherwise stated, Copyright 2023 University of Leeds

Publication Year: 2023

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

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



Related publication: 

Contact: h.f.chappell@leeds.ac.uk


2. TERMS OF USE
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Unless otherwise stated, this dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/.]


3. PROJECT AND FUNDING INFORMATION
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Title: 

Dates: 

Funding organisation: 

Grant no.:




4. CONTENTS
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File listing

Dataset.zip-

Backbone_Only: Input and output data for the backbone structure.
Ca
K
Zn

PolyXa:
Ca
K
Zn

PolyyXGA: Input and output data for the PolyXGA structure.
Ca
K
Zn

PolyXGG: Input and output data for the PolyXGG structure.
Ca
K
Zn



5. METHODS
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All data were created using the CASTEP Density Functional Theory code. This software is freely available under licence to academics.