KiNEEt: Aplicación para el aprendizaje y rehabilitación en educación especial

International audienc

Photostability Mechanisms in Human γBCrystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

The tyrosine corner is proposed as a featured element to enhance photostability in human ?B-crystallin when exposed to UV irradiation. Different ultrafast processes were studied by multiconfigurational quantum chemistry coupled to molecular mechanics: photoinduced singlet?singlet energy, electron and proton transfer, as well as population and evolution of triplet states. The minimum energy paths indicate two possible UV photoinduced events: forward?backward proton-coupled electron transfer providing to the system a mechanism for ultrafast internal conversion, and energy transfer, leading to fluorescence or phosphorescence. The obtained results are in agreement with the available experimental data, being in line with the proposed photoinduced processes for the different tyrosine environments within ?B-crystallin.Ministerio de Ciencia e Innovació

Spectroscopie de chromophores issus de la bioluminescence dans un solvant ou une protéine

International audienc

Blue-Green-Red bioluminescence: theoretical insights

invited seminar by Hidefumi Akiyama, University of Tokyo, The Institute for solid state physic

The light inside the fireflies: A QMMM study

International audienc

Chemi- and bioluminescence : Bioluminescence

International audienceThis chapter give examples of theoretical and computational investigations for a better understanding of bioluminescent systems. In bioluminescent systems, the oxidation of substrate inside a protein leads to a product (a light emitter) in its first excited state. Light is emitted with the radiative relaxation of the light emitter. Simulation of such systems involves dealing with multiple electronic states and taking into account the protein environment with quantum mechanics/molecular mechanics

DFT study of chemiluminescence and fluorescence of coumaranone derivatives

International audienc

Multiscale modelling of the light emitter system in firefly bioluminescence

International audienc

Modelling absorption and emission spectra of chemi- and biol-luminescent systems: challenges and perspectives

International audienceThe emitting light in fireflies or other bioluminescent species arises from the electronic relaxation of oxyluciferin, an organic compound resulting from the oxidation of the D-luciferin substrate inside an enzyme called luciferase. These systems are already used in applications such as cell cancer detection.One of the challenges of the modelling of such systems, like other biological photoreceptor, is to reproduce the experimental absorption, fluorescence and emission spectra in order to better interpret the experimental results.Here will be presented the methodologies that can be used to study the spectroscopic proprieties of bioluminescent systems using quantum mechanics, molecular dynamics and hybrid (QM/MM) methods. The experimental emission and absorption spectra are accurately reproduced when the dynamic of the system is taking into account. Information of the nature of the transition can be taken from the modelling and insight of the influence of the protein environment can be highlighted