Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

Supporting files for "Structural stability of chromophore-grafted Ubiquitin mutants in vacuum", by De Santis et al. (2025) This archive contains all input files and parameter sets used in our molecular-dynamics simulations: Modified GROMACS/AMBER force field Includes the custom parameterization of an ATTO520 chromophore covalently bound to a cysteine residue (residue type labelled “RRR”). Initial coordinate files (.gro) Starting structures for each mutant system. Topology files (.top) Combined system and force-field definitions. Simulation parameter files (.mdp) All GROMACS run parameters used for energy minimization and production.