Abstract
Although many microenvironmental factors contribute to the color shift of light emission from the firefly chromophore, the dominant one is the local electrostatic field. This opens up the possibility of accurate color tuning the bioluminescent absorption and emission by adjusting the local charged residues. With this aim, the optical response of oxyluciferin for different electrostatic fields is computed by using time-dependent density-functional theory. We find that the wavelength shift is correlated to the projection of the electrostatic field on the molecular plane, and that the fluorescent intensity of the second excitation peak can be effectively enhanced or suppressed (±30%) by field modulation. A model is formulated by correlating the shift in the spectral maxima with the projection of the local electrostatic field on the molecular plane. This method provides a predictable determination of the structural modifications leading to a particular color shift and/or fluorescent efficiency enhancement.
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