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Supporting information for the Range et al. paper on MD-Models

The repository is structured as follows:

  • Calibration: Contains the code and data for the calibration for calculating the concentration for photometric ABTS measurements.
  • EnzymeML_Documents: Contains the EnzymeML Documents for the reaction of ABTS with SLAC. The EnzymeML Documents are used by both the Calibration and Modelling folders.
  • Modelling: Contains the code and data for the modelling of the reaction of ABTS with SLAC.
  • Figures: Contains the code to recreate the modelling overview figure of the paper.