Contacts:
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Supervisor(s):
Prof. Benedetta Mennucci and Dr. Lorenzo Cupellini
Title of the PhD project:
Novel approaches to simulate Proton-Coupled Electron Transfer processes in biological systems.
Abstract of the PhD project:
Photoreceptors are protein domains in which light-sensitive small molecules, called chromophores, are embedded through a tight network of diverse interactions. Their main function is to convert light signals into biological information, often using conformational changes of the protein. Such photoactivation may involve electron and proton transfer, through a mechanism called Proton-Coupled Electron Transfer (PCET). In PCET, electron and proton transfers may be concerted, or they may occur in multiple steps; they can have the same donor and acceptor, or they can exploit electron tunneling over long distances to create a sequence of proton transfers along the system, facilitated by the spatial arrangement of involved residues.
Molecular dynamics (MD) is a powerful tool to study complex biological systems. In particular, composite techniques in which MD is coupled to quantum mechanics/molecular mechanics (QM/MM) multiscale models are essential to describe light-induced phenomena in such complex systems. However, these accurate techniques cannot be used to obtain statistically relevant data on realistic systems, due to their high computational cost. The aim of the project is to develop new multiscale techniques characterized by a limited computational cost while keeping a high accuracy of the description. These new techniques will be applied to the investigation of PCET-activated photoreceptors such as Flavin containing proteins.
Publications:
• Michele Nottoli, Patrizia Mazzeo, Filippo Lipparini, Lorenzo Cupellini and Benedetta Mennucci (2022): A ΔSCF model for excited states within a polarisable embedding, Molecular Physics, https://doi.org/10.1080/00268976.2022.2089605
Oral communications at conferences
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Poster communications at conferences:
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Other achievements:
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