We have performed a series of fragment molecular orbital (FMO) calculations for a family of red fluorescent
proteins, DsRed and mFruits. The electronic transition energies were evaluated by the method of configuration
interaction singles with perturbative doubles [CIS(D)] including higher-order corrections. The calculated values
were in good agreement with the corresponding experimental peak values of spectra. Additionally, the
chromophore environment was systematically analyzed in terms of the interaction energies between the pigment
moiety and neighboring residues. It was theoretically revealed that the electrostatic interactions play a dominant
role in the DsRed chromophore, whereas the color tunings in mFruits are controlled in a more delicate fashion.
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