Abstracts

The emission of light in fireflies and other bioluminescent species stems from the electronic relaxation of oxyluciferin, an organic compound formed through the oxidation of the D-luciferin substrate within an enzyme known as luciferase. Bioluminescent systems find application in areas such as cancer cell detection. A key challenge in modeling such systems lies in accurately reproducing the absorption, fluorescence, and emission spectra observed either within the protein or in a solvent. These models offer valuable insights for better understanding experimental results and for the future design of novel bioluminescent systems.This overview will present the methodologies and modeling tools employed to investigate the spectroscopic properties of bioluminescent systems. Quantum mechanics, molecular dynamics, and hybrid (QM/MM) methods are essential for this endeavor. Accurate reproduction of experimental emission and absorption spectra is achieved when considering the system's dynamics. Modeling also provides information on transition nature and sheds light on the influence of the protein environment. The presentation will highlight challenges and future prospects in modeling bioluminescent systems, supplemented with relevant examples.