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In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excit-ed substrate geometries and to produce multicolor bioluminescence.

Theoretical Study of the Relationships between Excited State Geometry Changes and Emission Energies of Oxyluciferin