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Quantitatively connecting experiments and simulations on biomolecules with a hybrid quantum-classical approach.

Martedì 18 giugno 2019, ore 11.30, aula Seminari, terzo piano, edificio Fisica, Dipartimento FIM, Modena.

Relatore: Laura Zanetti Polzi (Dipartimento di Scienze Fisiche e Chimiche Università degli Studi dell'Aquila e CNR-NANO Modena)

Abstract: The applications of multiscale quantum-classical approaches have recently shown an extraordinary expansion and diversification. To directly compare exactly the same computed and measured observables, taking into account the interplay between a species and its environment, is one of the key goals of such theoretical modeling approaches.
Addressing this challenge, we developed a theoretical-computational hybrid quantum/classical methodology, the Perturbed Matrix Method (PMM), to be used in conjunction with molecular dynamics (MD) simulations, for the investigation of a variety of processes in complex systems.
I will present recent applications of such a methodology devoted to biomolecules. First, I will discuss simulations of spectroscopic signals: the amide I infrared spectra along folding/unfolding trajectories, that provided a complete kinetic model for the folding of a β peptide [1], and the UV−visible absorbtion spectra of zinc-porphyrins cages, that allowed for a comprehensive interpretation of the experimental Soret bands [2].
Then, I will focus on charge transfer processes inside proteins: the ultrafast photoinduced electrontransfer (ET) from the riboflavin binding protein to the excited riboflavin, revealing a reaction channel that was previously neglected [3], and the multistep hole transfer along a chain of tyrosine and tryptophan residues in a human redox enzyme. Here the results support the still unproven hypothesis that chains of such residues provide protection from irreversible oxidative damage by delivering electrons and holes out of the protein [4].

[1] Davis, C. M., Zanetti-Polzi, L. et al (2018) Chem. Sci. 9(48), 9002-9011.
[2] Zanetti-Polzi, L. et al. (2019) J. Phys. Chem. C 123(20), 13094-13103.
[3] Zanetti-Polzi, L. et al. (2017) J. Phys. Chem. Lett. 8(14), 3321-3327.
[4] Zanetti-Polzi, L. et al. (2019) J. Phys. Chem. Lett. 10(7), 1450-1456.

Host: Stefano Corni stefano.corni@unipd.it

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