Cycle/Years
39th cycle [2023-2026]
Contacts
Supervisors
Prof. Benedetta Mennucci and Dr. Lorenzo Cupellini
Title of the PhD project
Multiscale modeling of energy transport for lightharvesting and nonphotochemical quenching in higher plants
Abstract of the PhD project
The project aims at simulating energy transport and quenching in the subdomain LHCII-CP29-CP24 of Photosystem II. This goal will be achieved through a multistep process:
1. Determination of the structural ensemble and exciton Hamiltonian of the subdomain through MD simulations and polarizable QM/MM calculations of site energies and couplings.
2. Simulation of energy transport and optical spectra with quantum master equation and cumulant expansion methods.
3. Comparison of the subdomain with the single components (LHCII, CP29) regarding exciton dynamics and spectra.
4. Investigation of chlorophyll quenching mechanisms and simulation of exciton dynamics with quantum master equations including quenching pathways.
5. Simulation of the effect of single mutations on energy transport and spectra.
The Expected Results are (1) First-principles exciton Hamiltonian for the complete LHCII-CP29-CP24 subdomain. (2) Energy transfer network within each complex and between complexes and relative timescales. (3) Likely quenching sites for the subdomain and relative contribution to the overall quenching. (4) Impact of single amino acid mutations on energy transfer and quenching.
Academic Fields and Disciplines (SSD), main and secondary
• CHIM02
Funding
• MSCA
