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| - Potential Energy Landscape of the Photoinduced MultipleProton-Transfer Process in the Green Fluorescent Protein: Classical Molecular Dynamics and MulticonfigurationalElectronic Structure Calculations
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| - The green fluorescent protein proton wire operating upon photoexcitation of the internally cagedchromophore is investigated by means of classical molecular dynamics and multiconfigurational electronicstructure calculations. The structure of the proton wire is studied for the solvated protein, showing that thewire is likely to be found in a configuration ready to operate as soon as the chromophore is photoexcited,and leading to a total of three proton translocations in the vicinity of the chromophore. MulticonfigurationalCASSCF and CASPT2 calculations provide a detailed overview of the energy landscape of the proton wirefor the ground electronic state S0, the photoactive 1ππ* state, and the charge-transfer 1πσ* state. The resultsallow discussion of the operation of the wire in terms of the sequence of proton-transfer events and theparticipation of each electronic state.
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