Paper Citing NAMD - Abstract
da Silva, Luis Pinto; Simkovitch, Ron; Huppert, Dan; Esteves da Silva, Joaquim C. G.
Theoretical Photodynamic Study of the Photoprotolytic Cycle of Firefly Oxyluciferin
CHEMPHYSCHEM, 14:2711-2716, AUG 26 2013
Firefly oxyluciferin presents a pH-sensitive fluorescence in aqueous solutions. Its fluorescence spectra are composed of two green peaks at different pH values, despite the enolate anion being the only emitter. A computational approach was used to further elucidate the photoprotolytic cycle of oxyluciferin and investigate its pH sensitivity. It was found that oxyluciferin forms - stacking complexes both in the ground and excited states, at basic and acidic/neutral pH. However, at different pH values, these complexes adopt a different conformation, which explains the lower energy of the emission at acidic/neutral pH, in comparison with the emission at basic pH.
