Cycle / Years
41th cycle [2025-2028]
Contacts
Supervisor(s)
Prof. Benedetta Mennucci and Prof. Filippo Lipparini
Title of the PhD project
Development of accurate electronic structure strategies to model reactivity in photoenzymes.
Abstract of the PhD project
Light-activated enzymes (photoenzymes) catalyze unique photochemical reactions through excited-state electron transfer mechanisms, often involving radical intermediates. Understanding their function requires accurate modeling of both the electronic structure of the reaction site and the polarization effects of the surrounding protein environment. This project aims to develop a multiscale computational approach that integrates CASSCF Linear Response (LR) theory for excited states exploration, Adiabatic Connection (AC) corrections for dynamic correlation, and polarizable QM/MM (QM/MM-pol) embedding for environment effects. During my PhD, I will extend the current CASSCF module in CFOUR to account for dynamic correlation on both ground state and excited states. A key goal is to introduce analytic geometric gradients for both LR and AC, enabling geometry optimizations and potential energy surface exploration within the polarizable embedding. This methodology will allow an accurate description of light-induced reactivity in enzymes, from photoexcitation to product formation, and provide insight into how protein polarization modulates reactivity, selectivity, and efficiency. The resulting framework will offer a robust, scalable, and general tool for studying photoenzymatic mechanisms and other light-driven biological processes.
Academic Fields and Disciplines (SSD), main and secondary
CHIM02
Educational and third mission activities
• Summer Schools: Modern Wavefunction Methods in Electronic Structure Theory, Pisa, August 31st - September 5th 2025
International
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Publications
• Nottoli T., Lapi L., Alessandro R., Giannì I., Pes F., and Lipparini F. An Efficient and Robust Implementation of CASSCF Linear Response Theory, The Journal of Physical Chemistry A 2025 129 (36), 8441-8452.
Oral communications at conferences
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Poster communications at conferences
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Other achievements
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Funding
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