README file to the project files provided as supporting information to the manuscript “A multi-scale analysis of the CzrA zinc-binding transcription repressor highlights the allosteric changes induced by metal ion binding”

February 24, 2024

Marta Rigoli, Roberto Menichetti, Raffaello Potestio

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The dataset contains the following file and compressed folders:

- a README file with the list of the repository content

- the folder 0_PDB_FILES containing the PDB files of the initial structures employed in the simulations

- the folder 1_GROMACS_INPUT_FILES containing the input files for the GROMACS simulation software

- the folder 2_PISQRD_OUTPUT_FILES containing the output of the quasi-rigid domain decomposition of the app and holo conformations of CzrA

- the folder 3_EXCOGITO_OUTPUT_FILES containing the PDB structures of the app and holo conformations of CzrA, annotated with the probability of retaining a given atom in an optimal mapping, according to the MEOW protocol