Profile
Teaching
Teaching activity
Teaching responsibility for modules/courses
- Chimica fisica - corso b (modulo dell'insegnamento chimica generale e chimica fisica cod. 222cc) per Laurea in Scienze biologiche
- Termodinamica statistica (cod. 215CC) per Laurea Magistrale in Chimica
Student consultation hours
Mode of office hours: Si prega di contattare il docente per e-mail per concordare un orario di ricevimento.
Location: Ufficio del docente (Stanza 139, dipartimento di Chimica e Chimica Industriale)
Time: Su appuntamento
Research
Research interests
Simulations of complex processes occurring in biomolecular systems, including nonequilibrium and light-induced processes. Notable examples include the biological photoreceptors involved in sensing the quality/intensity of sunlight.
First-principles description of electronic properties in supramolecular (bio)systems, focusing on the prediction of absorption and circular dichroism spectra
Development of novel multiscale methods to efficiently describe properties of molecules in complex environment.
Development of novel machine learning multiscale methods to describe ground and excited-state dynamics of molecules in environment.
Development of methods to simulate excitation energy transfer dynamics, charge-transfer, and quenching in supramolecular (bio)systems.
Investigation of complex conformational changes occurring in biopolymers and protein complexes through enhanced sampling molecular dynamics techniques.
Publications
- Making excited state MD faster: Extrapolation of transition densities for TD-DFT calculations (Nottoli, Michele; Castrignano', Damiano; Mazzeo, Patrizia; Cupellini, Lorenzo; Stamm, Benjamin - 2026 - 1.1 Articolo in rivista)
- A symmetry-preserving and transferable representation for learning the Kohn–Sham density matrix (Zhang, Liwei; Mazzeo, Patrizia; Nottoli, Michele; Cignoni, Edoardo; Cupellini, Lorenzo; Stamm, Benjamin - 2026 - 1.1 Articolo in rivista)
- Vibronic Reorganization Suppresses Salinixanthin-to-Retinal Energy Transfer in the Freshwater Kin4B8 Xanthorhodopsin (Salvadori, Giacomo; Saraceno, Piermarco; John, Chris; Cupellini, Lorenzo; Pedraza-González, Laura - 2026 - 1.1 Articolo in rivista)
- An Efficient PCM Scheme for ESA Oscillator Strengths within the Unrelaxed TD-DFT Approximation (Širucek, Jakub; Le Guennic, Boris; Jacquemin, Denis; Mennucci, Benedetta; Cupellini, Lorenzo - 2026 - 1.1 Articolo in rivista)
- Atomistic simulations reveal the photoactivation mechanism of a carotenoid-binding photoreceptor (Arcidiacono, Amanda; Bondanza, Mattia; Cupellini, Lorenzo; Mennucci, Benedetta - 2026 - 1.1 Articolo in rivista)
- On the breakdown of Förster energy transfer theory due to solvent effects: atomistic simulations unveil distance-dependent dielectric screening in calmodulin (Gonzalo, Daniel; Cupellini, Lorenzo; Curutchet, Carles - 2025 - 1.1 Articolo in rivista)
- Electrostatic embedding machine learning for ground and excited state molecular dynamics of solvated molecules (Mazzeo, Patrizia; Cignoni, Edoardo; Arcidiacono, Amanda; Cupellini, Lorenzo; Mennucci, Benedetta - 2024 - 1.1 Articolo in rivista)
- Probing the Effect of Mutations on Light Harvesting in CP29 by Transient Absorption and First-Principles Simulations (Saraceno, Piermarco; Sardar, Samim; Caferri, Roberto; Camargo, Franco V. A.; Dall'Osto, Luca; D'Andrea, Cosimo; Bassi, Roberto; Cupellini, Lorenzo; Cerullo, Giulio; Mennucci, Benedetta - 2024 - 1.1 Articolo in rivista)
- Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes (Sauer, Paul V.; Cupellini, Lorenzo; Sutter, Markus; Bondanza, Mattia; Agustina Domínguez Martin, María; Kirst, Henning; Bína, David; Fujiet Koh, Adrian; Kotecha, Abhay; Greber, Basil J.; Nogales, Eva; Polívka, Tomáš; Mennucci, Benedetta; Kerfeld, Cheryl A. - 2024 - 1.1 Articolo in rivista)
- Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints (Michaelis, Monika; Cupellini, Lorenzo; Mensch, Carl; Perry, Carole C; Delle Piane, Massimo; Colombi Ciacchi, Lucio - 2023 - 1.1 Articolo in rivista)
- Origin of Low-Lying Red States in the Lhca4 Light-Harvesting Complex of Photosystem I (Slama, V.; Cupellini, L.; Mascoli, V.; Liguori, N.; Croce, R.; Mennucci, B. - 2023 - 1.1 Articolo in rivista)
- pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs (Serrano-Chacón, Israel; Mir, Bartomeu; Cupellini, Lorenzo; Colizzi, Francesco; Orozco, Modesto; Escaja, Núria; González, Carlos - 2023 - 1.1 Articolo in rivista)
- Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants (Cupellini, Lorenzo; Calvani, Dario; Jacquemin, Denis; Mennucci, Benedetta - 2020 - 1.1 Articolo in rivista)
- Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation (Cupellini, Lorenzo; Bondanza, Mattia; Nottoli, Michele; Mennucci, Benedetta - 2020 - 1.1 Articolo in rivista)
- Electronic energy transfer in biomacromolecules (Cupellini, Lorenzo; Corbella, Marina; Mennucci, Benedetta; Curutchet, Carles - 2019 - 1.1 Articolo in rivista)