Starts 29 May 2024 11:00
Ends 29 May 2024 12:00
Central European Time
CMSP Seminar (Atomistic Simulation Seminar Series): How multiscale strategies uncover the function of photoactive proteins
Luigi Stasi Seminar Room (and via Zoom)
Lorenzo Cupellini
(Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy)
(Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Italy)
Abstract:
Light-induced processes occurring in proteins are crucial for many biological functions, such as photosynthesis or biorhythm regulation. These processes are made possible by chromophores embedded in the protein, whose light absorption ultimately initiates the protein response. A multiscale strategy is necessary to achieve a detailed simulation of photoinduced processes in these systems. Such a strategy should account for all interactions between the chromophore, protein, and solvent, treating different time scales. The workhorse of this strategy are QM/MM models, whose polarizable variants are key to accurately describing excited states [1,2]. Here I will show examples of simulating photophysics and spectra in photoresponsive proteins [3,4].
Ref.
[1] Bondanza et al., Phys. Chem. Chem. Phys. 2020, 22, 14433
[2] Nottoli et al., Annu. Rev. Phys. Chem. 2021, 72, 489
[3] Salvadori et al., J. Mol. Biol. 2024, 436, 168358
[4] Cignoni et al., J. Chem. Phys. 2022, 156, 120901