Centro de Investigação em Química (CIQ-UP), Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, R. Campo Alegre 687, 4169-007 Porto, Portugal.
Photochem Photobiol Sci. 2013 Nov;12(11):2028-35. doi: 10.1039/c3pp50203a.
The photophysical properties of four bare firefly bioluminophores were studied in vacuo by means of a density functional theory approach. The objective of this work was to fingerprint the excited-state properties of these molecules without perturbations of the microenvironment (either solution or enzyme active site). It is known that intermolecular interactions formed between the light-emitter and active site molecules govern the bioluminescence multicolor tuning mechanism. However, it is difficult to disentangle the numerous active site-oxyluciferin interactions and understand the effect exerted by each one of these interactions on the color of light emitted. Thus, the study of these isolated bioluminophores allows us to obtain their intrinsic photophysics properties, which can serve as a reference in studies aiming to understand the role of perturbations from the microenvironment.
通过密度泛函理论方法，在真空中研究了四种萤火虫生物发光体的光物理性质。这项工作的目的是在不干扰微环境（无论是溶液还是酶活性部位）的情况下，对这些分子的激发态性质进行指纹识别。众所周知，发光体与活性部位分子之间形成的分子间相互作用控制着生物发光的多色调谐机制。然而，很难区分发光体与活性部位分子之间的众多相互作用，并理解每一种相互作用对所发射光颜色的影响。因此，对这些分离的生物发光体的研究使我们能够获得它们内在的光物理性质，这可以作为研究微环境干扰作用的参考。
