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"

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 ================================== 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