Light-Induced Function: from Excitation to Signal through Time and Space

Informacje na temat projektu

LIFETimeS

Identyfikator umowy o grant: 786714

DOI

10.3030/786714

Projekt został zamknięty

Data podpisania przez KE 17 Kwietnia 2018

Data rozpoczęcia 1 Września 2018

Data zakończenia 29 Lutego 2024

Finansowanie w ramach

• EXCELLENT SCIENCE - European Research Council (ERC)

Koszt całkowity

€ 2 400 000,00

Wkład UE

€ 2 400 000,00

Koordynowany przez

UNIVERSITA DI PISA
Italy

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

Odnośniki do rezultatów i publikacji związanych z poszczególnymi projektami 7PR, a także odnośniki do niektórych konkretnych kategorii wyników, takich jak zbiory danych i oprogramowanie, są dynamicznie pobierane z systemu OpenAIRE .

Publikacje

Peer reviewed articles (52)

Ultrafast Excited-State Dynamics of Carotenoids and the Role of the SX State

Autorzy: Davide Accomasso, Serra Arslancan, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Opublikowane w: The Journal of Physical Chemistry Letters, 2022, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.2c01555

How orange carotenoid protein controls the excited state dynamics of canthaxanthin

Autorzy: Amanda Arcidiacono; Davide Accomasso; Lorenzo Cupellini; Benedetta Mennucci
Opublikowane w: Chemical Science, 2023, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3sc02662k

Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

Autorzy: Michele Nottoli, Benedetta Mennucci, Filippo Lipparini
Opublikowane w: Physical Chemistry Chemical Physics, Numer 22/35, 2020, Strona(/y) 19532-19541, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0cp03688a

Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics

Autorzy: Mattia Bondanza, Lorenzo Cupellini, Pietro Faccioli, Benedetta Mennucci
Opublikowane w: Journal of the American Chemical Society, Numer 142/52, 2020, Strona(/y) 21829-21841, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.0c10461

The nature of carotenoid S* state and its role in the nonphotochemical quenching of plants

Autorzy: Davide Accomasso, Giacomo Londi, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Nature Communications, 2024, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-024-45090-9

Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems

Autorzy: Mattia Bondanza, Denis Jacquemin, Benedetta Mennucci
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 12/28, 2021, Strona(/y) 6604-6612, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01929

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

Autorzy: Mattia Bondanza; Baptiste Demoulin; Filippo Lipparini; Mario Barbatti; Benedetta Mennucci
Opublikowane w: The Journal of Physical Chemistry A, Numer 23, 2022, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.2c04756

Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

Autorzy: Michele Nottoli, Riccardo Nifosì, Benedetta Mennucci, Filippo Lipparini
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/9, 2021, Strona(/y) 5661-5672, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.1c00555

Integrated Computational Study of the Light-Activated Structure of the AppA BLUF Domain and Its Spectral Signatures

Autorzy: Hashem, Shaima; Alteri, Giovanni Battista; Cupellini, Lorenzo; Mennucci, Benedetta
Opublikowane w: The Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.3c02385

Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

Autorzy: Johannes Tölle, Lorenzo Cupellini, Benedetta Mennucci, Johannes Neugebauer
Opublikowane w: The Journal of Chemical Physics, Numer 153/18, 2020, Strona(/y) 184113, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0022677

Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor

Autorzy: Patrizia Mazzeo, Shaima Hashem, Filippo Lipparini, Lorenzo Cupellini, and Benedetta Mennucci
Opublikowane w: The Journal of Physical Chemistry Letters, 2023, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.2c03797

Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes

Autorzy: Edoardo Cignoni, Lorenzo Cupellini, and Benedetta Mennucci
Opublikowane w: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.2c01044

Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?

Autorzy: Mattia Bondanza, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
Opublikowane w: Physical Chemistry Chemical Physics, Numer 22/26, 2020, Strona(/y) 14433-14448, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0cp02119a

A different perspective for nonphotochemical quenching in plant antenna complexes

Autorzy: Edoardo Cignoni, Margherita Lapillo, Lorenzo Cupellini, Silvia Acosta-Gutiérrez, Francesco Luigi Gervasio, Benedetta Mennucci
Opublikowane w: Nature Communications, 2021, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-021-27526-8

Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Autorzy: Mario Barbatti; Mattia Bondanza; Rachel Crespo-Otero; Baptiste Demoulin; Pavlo O. Dral; Giovanni Granucci; Fábris Kossoski; Hans Lischka; Benedetta Mennucci; Saikat Mukherjee; Marek Pederzoli; Maurizio Persico; Max Pinheiro Jr; Jiří Pittner; Felix Plasser; Eduarda Sangiogo Gil; Ljiljana Stojanovic
Opublikowane w: Journal of Chemical Theory and Computation, Numer 21, 2022, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.2c00804

Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence

Autorzy: Felipe Cardoso Ramos, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: The Journal of Physical Chemistry B, Numer 125/7, 2021, Strona(/y) 1768-1777, ISSN 1520-6106
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcb.0c10834

Deciphering Photoreceptors Through Atomistic Modeling from Light Absorption to Conformational Response

Autorzy: Giacomo Salvadori, Patrizia Mazzeo, Davide Accomasso, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Journal of Molecular Biology, 2024, ISSN 0022-2836
Wydawca: Academic Press
DOI: 10.1016/j.jmb.2023.168358

Electronic Excited States from Physically Constrained Machine Learning

Autorzy: Edoardo Cignoni; Divya Suman; Jigyasa Nigam; Lorenzo Cupellini; Benedetta Mennucci; Michele Ceriotti
Opublikowane w: ACS Central Science, 2024, ISSN 2470-1343
Wydawca: American Chemical Society
DOI: 10.1021/acscentsci.3c01480

Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex

Autorzy: Lorenzo Cupellini, Pu Qian, Tu C Nguyen-Phan, Alastair T Gardiner, Richard J Cogdell
Opublikowane w: Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex, 2022, ISSN 0166-8595
Wydawca: Kluwer Academic Publishers
DOI: 10.1101/2022.04.09.487728

Exciton properties and optical spectra of light harvesting complex II from a fully atomistic description

Autorzy: Vladislav Sláma, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Physical Chemistry Chemical Physics, Numer 22/29, 2020, Strona(/y) 16783-16795, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0cp02492a

Structure of the stress-related LHCSR1 complex determined by an integrated computational strategy

Autorzy: Ingrid Guarnetti Prandi; Vladislav Sláma; Cristina Pecorilla; Lorenzo Cupellini; Benedetta Mennucci
Opublikowane w: Communications Biology, Numer 2, 2022, ISSN 2399-3642
Wydawca: Nature Publishing Group
DOI: 10.1038/s42003-022-03083-8

Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes

Autorzy: Paul V. Sauer, Lorenzo Cupellini, Markus Sutter, Mattia Bondanza, María Agustina Domínguez Martin, Henning Kirst, David Bína, Adrian Fujiet Koh, Abhay Kotecha, Basil J. Greber, Eva Nogales, Tomáš Polívka, Benedetta Mennucci, Cheryl A. Kerfeld
Opublikowane w: Science Advances, 2024, ISSN 2375-2548
Wydawca: American Association for the Advancement of Science
DOI: 10.1126/sciadv.adk7535

From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain

Autorzy: Shaima Hashem; Veronica Macaluso; Michele Nottoli; Filippo Lipparini; Lorenzo Cupellini; Benedetta Mennucci
Opublikowane w: Chemical Science, Numer 2, 2021, ISSN 2041-6539
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1sc03000k

How the pH Controls Photoprotection in the Light-Harvesting Complex of Mosses

Autorzy: Laura Pedraza-González, Edoardo Cignoni, Jacopo D’Ascenzi, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Journal of the American Chemical Society, 2023, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.3c00377

Dye Stabilization and Wavelength Tunability in Lasing Fibers Based on DNA

Autorzy: Luana Persano, Adam Szukalski, Michele Gaio, Maria Moffa, Giacomo Salvadori, Lech Sznitko, Andrea Camposeo, Jaroslaw Mysliwiec, Riccardo Sapienza, Benedetta Mennucci, Dario Pisignano
Opublikowane w: Advanced Optical Materials, Numer 8/22, 2020, Strona(/y) 2001039, ISSN 2195-1071
Wydawca: Wiley
DOI: 10.1002/adom.202001039

A fast method for electronic couplings in embedded multichromophoric systems

Autorzy: Edoardo Cignoni, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Journal of Physics: Condensed Matter, 2022, ISSN 0953-8984
Wydawca: Institute of Physics Publishing
DOI: 10.1088/1361-648x/ac6f3c

QM/AMOEBA description of properties and dynamics of embedded molecules

Autorzy: Michele Nottoli, Mattia Bondanza, Patrizia Mazzeo, Lorenzo Cupellini, Carles Curutchet, Daniele Loco, Louis Lagardère, Jean-Philip Piquemal, Benedetta Mennucci, Filippo Lipparini
Opublikowane w: WIREs Comput Mol Sci., 2023, ISSN 1759-0876
Wydawca: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1674

Protein control of photochemistry and transient intermediates in phytochromes

Autorzy: Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Opublikowane w: Nature Communications, 2022, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-022-34640-8

Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion

Autorzy: Lorenzo Cupellini, Filippo Lipparini, Jianshu Cao
Opublikowane w: The Journal of Physical Chemistry B, Numer 124/39, 2020, Strona(/y) 8610-8617, ISSN 1520-6106
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcb.0c05180

The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling

Autorzy: Felipe Cardoso Ramos, Michele Nottoli, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Chemical Science, Numer 10/42, 2019, Strona(/y) 9650-9662, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/C9SC02886B

Multiscale modelling of photoinduced processes in composite systems

Autorzy: Benedetta Mennucci, Stefano Corni
Opublikowane w: Nature Reviews Chemistry, Numer 3/5, 2019, Strona(/y) 315-330, ISSN 2397-3358
Wydawca: Springer Nature
DOI: 10.1038/s41570-019-0092-4

The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein

Autorzy: Mattia Bondanza, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
Opublikowane w: Chem, Numer 6/1, 2020, Strona(/y) 187-203, ISSN 2451-9294
Wydawca: Cell Press
DOI: 10.1016/j.chempr.2019.10.014

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

Autorzy: Francesco Segatta, Lorenzo Cupellini, Marco Garavelli, Benedetta Mennucci
Opublikowane w: Chemical Reviews, Numer 119/16, 2019, Strona(/y) 9361-9380, ISSN 0009-2665
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemrev.9b00135

Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation

Autorzy: Lorenzo Cupellini, Mattia Bondanza, Michele Nottoli, Benedetta Mennucci
Opublikowane w: Biochimica et Biophysica Acta (BBA) - Bioenergetics, 2019, Strona(/y) 148049, ISSN 0005-2728
Wydawca: Elsevier BV
DOI: 10.1016/j.bbabio.2019.07.004

The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

Autorzy: Riccardo Nifosì, Benedetta Mennucci, Claudia Filippi
Opublikowane w: Physical Chemistry Chemical Physics, Numer 21/35, 2019, Strona(/y) 18988-18998, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9cp03722e

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Autorzy: Daniele Loco, Louis Lagardère, Gérardo A. Cisneros, Giovanni Scalmani, Michael Frisch, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal
Opublikowane w: Chemical Science, Numer 10/30, 2019, Strona(/y) 7200-7211, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9sc01745c

Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants

Autorzy: Lorenzo Cupellini, Dario Calvani, Denis Jacquemin, Benedetta Mennucci
Opublikowane w: Nature Communications, Numer 11/1, 2020, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-020-14488-6

Elucidating the role of structural fluctuations, intermolecular & vibronic interactions in the spectroscopic response of a bacteriophytochrome

Autorzy: Veronica Macaluso, Lorenzo Cupellini, Giacomo Salvadori, Filippo Lipparini, Benedetta Mennucci
Opublikowane w: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/D0CP00372G

The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol

Autorzy: Benedetta Mennucci; Lorenzo Cupellini; Edoardo Cignoni; Vladislav Slama
Opublikowane w: The Journal of Chemical Physics, Numer 3, 2022, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0086275

A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein

Autorzy: Shaima Hashem, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
Opublikowane w: Molecular Physics, Numer 118/19-20, 2020, Strona(/y) e1771449, ISSN 0026-8976
Wydawca: Taylor & Francis
DOI: 10.1080/00268976.2020.1771449

The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation

Autorzy: Veronica Macaluso, Giacomo Salvadori, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Chemical Science, 2021, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1sc00186h

First-principles simulation of excitation energy transfer and transient absorption spectroscopy in the CP29 light-harvesting complex

Autorzy: Piermarco Saraceno, Vladislav Slama, Lorenzo Cupellini
Opublikowane w: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0170295

Origin of Low-Lying Red States in the Lhca4 Light-Harvesting Complex of Photosystem I

Autorzy: Vladislav Sláma; Lorenzo Cupellini; Vincenzo Mascoli; Nicoletta Liguori; Roberta Croce; Benedetta Mennucci
Opublikowane w: The Journal of Physical chemistry Letters, 2023, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02091

Ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII

Autorzy: Laura Pedraza-González, Davide Accomasso, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Opublikowane w: Photochemical & Photobiological Sciences, 2024, ISSN 1474-905X
Wydawca: Royal Society of Chemistry
DOI: 10.1007/s43630-023-00518-x

Excitonic Nature of Carotenoid–Phthalocyanine Dyads and Its Role in Transient Absorption Spectra

Autorzy: Vladislav Sláma; Lorenzo Cupellini; Benedetta Mennucci
Opublikowane w: ACS Physical Chemistry Au, Numer 9, 2022, ISSN 2694-2445
Wydawca: American Chemical Society
DOI: 10.1021/acsphyschemau.1c00049

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics

Autorzy: Veronica Macaluso, Shaima Hashem, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: The Journal of Physical Chemistry B, Numer 125/36, 2021, Strona(/y) 10282-10292, ISSN 1520-6106
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcb.1c05753

Uncovering the interactions driving carotenoid binding in light-harvesting complexes

Autorzy: Vincenzo Mascoli, Nicoletta Liguori, Lorenzo Cupellini, Eduard Elias, Benedetta Mennucci, Roberta Croce
Opublikowane w: Chemical Science, Numer 12/14, 2021, Strona(/y) 5113-5122, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1sc00071c

The energy transfer model of nonphotochemical quenching: Lessons from the minor CP29 antenna complex of plants

Autorzy: Margherita Lapillo, Edoardo Cignoni, Lorenzo Cupellini, Benedetta Mennucci
Opublikowane w: Biochimica et Biophysica Acta (BBA) - Bioenergetics, Numer 1861/11, 2020, Strona(/y) 148282, ISSN 0005-2728
Wydawca: Elsevier BV
DOI: 10.1016/j.bbabio.2020.148282

Hybrid QM/classical models: Methodological advances and new applications

Autorzy: Filippo Lipparini; Benedetta Mennucci
Opublikowane w: Chemical Physics Review, Numer 4, 2021, ISSN 2688-4070
Wydawca: AIP Publishing
DOI: 10.1063/5.0064075

Multiscale Models for Light-Driven Processes

Autorzy: Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Giovanni Granucci, Benedetta Mennucci
Opublikowane w: Annual Review of Physical Chemistry, Numer 72/1, 2021, Strona(/y) 489-513, ISSN 0066-426X
Wydawca: Annual Reviews, Inc.
DOI: 10.1146/annurev-physchem-090419-104031

Ground-state heterogeneity and vibrational energy redistribution in bacterial phytochrome observed with femtosecond 2D IR spectroscopy

Autorzy: Manoop Chenchiliyan, Joachim Kübel, Saik Ann Ooi, Giacomo Salvadori, Benedetta Mennucci, Sebastian Westenhoff, Michał Maj
Opublikowane w: Journal of Chemical Physics, 2023, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0135268

An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

Autorzy: Michele Nottoli, Mattia Bondanza, Filippo Lipparini, Benedetta Mennucci
Opublikowane w: The Journal of Chemical Physics, Numer 154/18, 2021, Strona(/y) 184107, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0046844