1. ABOUT THE DATASET
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Title:	Gallium ion-binding capacity of mature Pseudomonas aeruginosa biofilm EPS

Creator(s): Oliver Hills [1], Zuzanna Poskrobko [1], Andrew Scott [1], James Smith [1] 

Organisation(s): 1. University of Leeds

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

Publication Year: 2023

Description: CASTEP input and output files of Ga-substitutions in PolyM and PolyMG alginate chains. All geometry optimization parameters are available in the input files. The out.cif and out.cell files provide the final structures produced post calculation.

Cite as: Helen Chappell, Oliver Hills, Zuzanna Poskrobko, Andrew Scott, James Smith (2023): Gallium ion-binding capacity of mature Pseudomonas aeruginosa biofilm EPS.. [Dataset]. https://doi.org/10.5518/1350 


Related publication: https://doi.org/10.1371/journal.pone.0287191
Oliver J. Hills, Zuzanna Poskrobko, Andrew J. Scott, James Smith, Helen F. Chappell, A DFT study of the gallium ion-binding capacity of mature Pseudomonas aeruginosa biofilm extracellular polysaccharide, PLOS ONE, 18(6): e0287191 


Contact:  Dr Helen Chappell, h.f.chappell@leeds.ac.uk

2. TERMS OF USE
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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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4. CONTENTS
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File listing

Dataset.zip:

Input and output files for each of the following systems:

1-PolyM-Ga-Sub1
1-PolyM-Ga-Sub2
1-PolyMG-Ga-Sub1
1-PolyMG-Ga-Sub2
2-PolyM-Ga-Sub1
2-PolyM-Ga-Sub2
2-PolyM-Ga-Sub3
2-PolyMG-Ga-Sub1
2-PolyMG-Ga-Sub2
2-PolyMG-Ga-Sub3
4-PolyMG-Ga


5. METHODS
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CASTEP: http://www.castep.org