CNR-Royal Society (RS) Bilateral Project

CNR-Royal Society (RS) Bilateral Project

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Title: Photoexcited DNA nucleobases: Towards Complete Quantum Dynamics Simulations Including Solvent.

ICCOM Principal Investigator: Fabrizio Santoro.

Project Type: International.

Duration: 01/2021-12/2022.

Website: https://royalsociety.org/grants-schemes-awards/grants/

Abstract: The interaction between molecules and light lies at the heart of many fundamental chemical processes. DNA strongly absorbs UV light which can lead to damage of the genetic code, cellular death and cancer. Light absorption triggers several competitive processes and excited-state dynamical simulations are a powerful tool to achieve their complete understanding at molecular level. Due to the strong non-adiabatic interactions, full quantum dynamics (QD) simulations are required for accurate results. This is particularly challenging since the photochemistry of DNA occurs in the condensed phase, and the embedding medium strongly affects its outcome. Our project will join the QD methods being developed at University College London (UCL) with the expertise on DNA and the simulation protocols for solvated molecules being developed at ICCOM to get new insights into the response of DNA to light and new general methods for simulating photo-excited molecules in solvent.

Partnership: University College London, United Kingdom; ICCOM CNR; IBB CNR.

ICCOM Participants: Fabrizio Santoro, Giacomo Prampolini, Martha Yaghoubi Jouybari.

Sponsored by: Royal Society of London and CNR.

Financial Contribution (overall): 24.000 €.

Financial Contribution (ICCOM): 12.000 €.

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