Line Plot from Scientific Research

Experimental absorption spectra of the three different resting states (solid curves) are compared with QM/MM theoretical predictions of electronic (S 0 S 1 ) transitions energies (at CASPT2//CASSCF/MM level), using the standard complex counterion model with two deprotonated aspartates (dashed sticks) or one protonated ASP sidechain (solid sticks), labeled as (H). The + and signs refer to the positive and negative charges associated with the different residues, respectively. Source data are provided as a Source Data file.

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