################################################################################ # README # ################################################################################ -------------------------------------------------------------------------------- 1. ABOUT THE DATASET -------------------------------------------------------------------------------- Title : Gallium ion-binding capacity to quinolones - DFT outputs Creator(s): Oliver Hills [1], Isaac Noble [1], Alex Heyam [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: Dataset.zip: CASTEP input and output files of gallium-quinolone complexes. All geometry optimization parameters are available in the input files. The out.cif and out.cell files provide the final structures produced post calculation. NMR_RawData.zip. All NMR data from all experiments. Cite as : Helen Chappell, Oliver Hills, Isaac Noble, Alex Heyam, Andrew Scott, James Smith (2023): Gallium ion-binding capacity to quinolones - DFT outputs and 2D NMR spectra [dataset]. DOI: https://doi.org/10.5518/1447. Related publication: Oliver J Hills, Isaac O. K. Noble, Alex Heyam, Andrew J Scott, James Smith, Helen F Chappell, Atomistic modelling and NMR studies reveal that gallium can target the ferric PQS uptake system in P. aeruginosa biofilms, 2023, Microbiology. Contact : Dr Helen Chappell, h.f.chappell@leeds.ac.uk -------------------------------------------------------------------------------- 2. TERMS OF USE -------------------------------------------------------------------------------- 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 -------------------------------------------------------------------------------- Isaac Noble [1] is an EPSRC-funded student. -------------------------------------------------------------------------------- 4. CONTENTS (FILE-LISTING) -------------------------------------------------------------------------------- Dataset.zip: ---Data/ ---Bond_Populations/ ---Complex_Angles/ ---Formation_Energies/ ---GO_Fe_BCC_A_Outputs/ ---GO_Fe_PQS3_Outputs/ ---GO_Ga_ORH_A_Outputs/ ---GO_Ga_PQS3_Outputs/ ---R_Scripts/ ---Calculating_Formation_Energies.R ---Isolating_Bond_Populations.R Within Data subdirectories beginning "GO_", are the input/output files for CASTEP geometry optimisation calculations of the compound listed in the name of that subdirectory. R_Scripts/ contains the scripts used to calculate the formation energies and isolate CASTEP Mulliken bond populations given in Data/Formation_Energies/ and Data/Bond_Populations/ respectively. NMR_RawData.zip ---20230727_Isaac_Noble_PQS_only ---20230727_Isaac_Noble_PQS_only_500-CP ---20230727_Isaac_Noble_PQS+FeCl3 ---20230727_Isaac_Noble_PQS+FeCl3+GaCl3 ---20230727_Isaac_Noble_PQS+GaCl3 -------------------------------------------------------------------------------- 5. METHODS -------------------------------------------------------------------------------- CASTEP: http://www.castep.org