Speaker
Description
The spectral properties of isolated molecules can differ significantly from those of the same molecules dissolved in aqueous solution [1].
Multiscale Quantum Mechanics (QM)/Classical models are highly effective in simulating solvated molecules by dividing the system into two components: the solute, treated at the QM level, and the solvent, modeled classically [2-4].
Among these approaches, QM/Molecular Mechanics (MM) methods have expanded considerably in recent decades and are now widely used to study the spectroscopic properties of solvated systems [1-3]. The success of this methodology lies in its ability to retain atomistic details of the solvent while accurately describing hydrogen bonding [1-3].
In this work, we investigate various ground state and excited state spectroscopic properties of molecular systems, like Tryptophan, in aqueous solution using fully polarizable QM/MM approaches [5], where the MM region is described using the Fluctuating Charges (FQ) and Fluctuating Charges and Dipoles (FQFμ) force fields [6-7].
The resulting QM/FQ and QM/FQFμ approaches are integrated with classical molecular dynamics simulations for an accurate sampling of both the ground and the excited state solute-solvent phase-space [1,8].
Computed results [9] are validated through a direct comparison with experimental data, demonstrating the robustness of our methodology.
[1] T. Giovannini, C. Cappelli, Chem. Commun., 2023, 59, 5644–5660.
[2] A. Warshel, M. Levitt, J. Mol. Biol., 1976, 103, 227–249.
[3] H. M. Senn, W. Thiel, Angew. Chem. Int. Ed., 2009, 48, 1198–1229.
[4] J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev., 2005, 105, 2999–3094.
[5] T. Giovannini, F. Egidi, C. Cappelli, Chem. Soc. Rev., 2020, 49, 5664–5677.
[6] C. Cappelli, Int. J. Quantum Chem., 2016, 116, 1532–1542.
[7] T. Giovannini, L. Grazioli, M. Ambrosetti, C. Cappelli, J. Chem. Theory Comput., 2019, 15, 5495–5507.
[8] J. Cerezo, S. Gao, N. Armaroli, F. Ingrosso, G. Prampolini, F. Santoro, M. Pastore, Molecules, 2023, 28, 3910.
[9] M.Trinari, C.Sepali, P.Lafiosca, S.Gomez, T.Giovannini, C.Cappelli, in preparation.
