An opsin shift in rhodopsin: retinal S0-S1 excitation in protein, in solution, and in the gas phase.

@article{Bravaya2007AnOS,
  title={An opsin shift in rhodopsin: retinal S0-S1 excitation in protein, in solution, and in the gas phase.},
  author={Ksenia B. Bravaya and Anastasia V. Bochenkova and Alexander A. Granovsky and Alexander V. Nemukhin},
  journal={Journal of the American Chemical Society},
  year={2007},
  volume={129 43},
  pages={13035-42}
}
We considered a series of model systems for treating the photoabsorption of the 11-cis retinal chromophore in the protonated Schiff-base form in vacuum, solutions, and the protein environment. A high computational level, including the quantum mechanical-molecular mechanical (QM/MM) approach for solution and protein was utilized in simulations. The S0-S1 excitation energies in quantum subsystems were evaluated by means of an augmented version of the multiconfigurational quasidegenerate… CONTINUE READING

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