Replication Data for: A general strategy towards multicolour fluorogenic peptides for wash-free bioassays

This dataset contains the computational data supporting the rational design of fluorogenic amino acids based on intramolecular tryptophan-induced quenching. The deposited data include quantum-chemical calculations for photoinduced electron transfer (PeT) and twisted intramolecular charge transfer (TICT) models, which were used to rationalize fluorescence quenching mechanisms and guide the conversion of bright fluorophores into turn-on fluorogenic amino acids. This folder contains Gaussian computational chemistry output data for PET and TICT analyses. The primary data files are Gaussian `.log` output files and `.fchk` formatted checkpoint files. The `.log` files serve as the main source for calculation settings, convergence status, optimized structures, energies, excitation data, and state assignments, while `.fchk` files support visualization and downstream post-processing. The folder also includes README documentation, one helper Python script for TICT dihedral/energy extraction, and compressed archive copies of the deposited data.