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QM-MM trajectories showing transition energies for the fluorescing state (red) and the CT state (black) for Trps 42 and 68 of HγD-Crys. The relative gap between the states is the main determinant of electron transfer based fluorescence quenching. The energy scale is in kcm−1 (8 kcm−1 = 1 eV = 96.5 kJ/mol). Fluctuations on the gap are on the order of 1 eV.
