CMSP Seminar (Atomistic Simulation Seminar Series) 29 May, 11:00hrs, by Lorenzo Cupellini

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 29 May 2024, 11:00 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
/
/Zoom registration link: 
https://zoom.us/meeting/register/tJIqcuioqTsjHN191vYJlAFr252QF-QxBbFW<https://zoom.us/meeting/register/tJMpf-CorT0pEtWnaPyfrbX1otmigXiPSxqv>
<https://zoom.us/meeting/register/tJIqcuioqTsjHN191vYJlAFr252QF-QxBbFW> /

Speaker:*  Lorenzo Cupellini * (Università di Pisa, Italy)

Title: *How multiscale strategies uncover the function of photoactive 
proteins *

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].

[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

http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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