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[2021-01-14] Proteins & light: which modeling?

Posted:2021-01-06  Visits:

Title: Proteins & light: which modeling?

Speaker: Prof. Benedetta Mennucc, University of Pisa

Date: 2021-01-14 16:00

Location: Room B311, Zengchengkui Building.

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Organisms of all domains of life are capable of sensing, using and responding to light. The molecular mechanisms used are diverse, but most commonly the starting event is an electronic excitation localized on a (multi)chromophoric unit bound to the protein matrix. The initial excitation rapidly “travels” across space and time to be finally used to complete the biological function. The whole machinery is largely determined by the coupling between the electronic process, the nuclear motions of the chromophores and the dynamics of the protein. Here we discuss the main theoretical and methodological challenges of the modeling of such a complexity of interactions and dynamics, and we present possible strategies based on the integration of quantum chemistry and molecular dynamics.