Source Data for the publication "Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state"

Molecular Structures for solvated NADH. The folder "QMMM_OPTIMIZED_STRUCTS" contains the pdb files of the six representatives for the three conformational clusters obtained after REMD used in the Supplementary Information. The folder "SOLVENT_ENSEMBLE_AROUND_FIXED_SOLUTE" conatins AMBER RESTART files for 200 solvent configurations around two cluster reps displayed in Figure 2 of main manuscript. The folder "PARAMETERS_FOR_MLMCTDH" contains the input file, operator file and parameters for ML-MCTDH dynamics for the structures shown in Main Manuscript and Supplementary.