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

Información del proyecto

LIFETimeS

Identificador del acuerdo de subvención: 786714

DOI

10.3030/786714

Proyecto cerrado

Fecha de la firma de la CE 17 Abril 2018

Fecha de inicio 1 Septiembre 2018

Fecha de finalización 29 Febrero 2024

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 2 400 000,00

Aportación de la UE

€ 2 400 000,00

Coordinado por

UNIVERSITA DI PISA
Italy

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (52)

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

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

How orange carotenoid protein controls the excited state dynamics of canthaxanthin

Autores: Amanda Arcidiacono; Davide Accomasso; Lorenzo Cupellini; Benedetta Mennucci
Publicado en: Chemical Science, 2023, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d3sc02662k

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

Autores: Michele Nottoli, Benedetta Mennucci, Filippo Lipparini
Publicado en: Physical Chemistry Chemical Physics, Edición 22/35, 2020, Página(s) 19532-19541, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp03688a

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

Autores: Mattia Bondanza, Lorenzo Cupellini, Pietro Faccioli, Benedetta Mennucci
Publicado en: Journal of the American Chemical Society, Edición 142/52, 2020, Página(s) 21829-21841, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.0c10461

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

Autores: Davide Accomasso, Giacomo Londi, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Nature Communications, 2024, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-024-45090-9

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

Autores: Mattia Bondanza, Denis Jacquemin, Benedetta Mennucci
Publicado en: The Journal of Physical Chemistry Letters, Edición 12/28, 2021, Página(s) 6604-6612, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01929

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

Autores: Mattia Bondanza; Baptiste Demoulin; Filippo Lipparini; Mario Barbatti; Benedetta Mennucci
Publicado en: The Journal of Physical Chemistry A, Edición 23, 2022, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.2c04756

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

Autores: Michele Nottoli, Riccardo Nifosì, Benedetta Mennucci, Filippo Lipparini
Publicado en: Journal of Chemical Theory and Computation, Edición 17/9, 2021, Página(s) 5661-5672, ISSN 1549-9618
Editor: 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

Autores: Hashem, Shaima; Alteri, Giovanni Battista; Cupellini, Lorenzo; Mennucci, Benedetta
Publicado en: The Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Editor: 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

Autores: Johannes Tölle, Lorenzo Cupellini, Benedetta Mennucci, Johannes Neugebauer
Publicado en: The Journal of Chemical Physics, Edición 153/18, 2020, Página(s) 184113, ISSN 0021-9606
Editor: 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

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

Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes

Autores: Edoardo Cignoni, Lorenzo Cupellini, and Benedetta Mennucci
Publicado en: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c01044

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

Autores: Mattia Bondanza, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
Publicado en: Physical Chemistry Chemical Physics, Edición 22/26, 2020, Página(s) 14433-14448, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp02119a

A different perspective for nonphotochemical quenching in plant antenna complexes

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

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

Autores: 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
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2022, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00804

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

Autores: Felipe Cardoso Ramos, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: The Journal of Physical Chemistry B, Edición 125/7, 2021, Página(s) 1768-1777, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.0c10834

Deciphering Photoreceptors Through Atomistic Modeling from Light Absorption to Conformational Response

Autores: Giacomo Salvadori, Patrizia Mazzeo, Davide Accomasso, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Journal of Molecular Biology, 2024, ISSN 0022-2836
Editor: Academic Press
DOI: 10.1016/j.jmb.2023.168358

Electronic Excited States from Physically Constrained Machine Learning

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

Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex

Autores: Lorenzo Cupellini, Pu Qian, Tu C Nguyen-Phan, Alastair T Gardiner, Richard J Cogdell
Publicado en: Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex, 2022, ISSN 0166-8595
Editor: 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

Autores: Vladislav Sláma, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Physical Chemistry Chemical Physics, Edición 22/29, 2020, Página(s) 16783-16795, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp02492a

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

Autores: Ingrid Guarnetti Prandi; Vladislav Sláma; Cristina Pecorilla; Lorenzo Cupellini; Benedetta Mennucci
Publicado en: Communications Biology, Edición 2, 2022, ISSN 2399-3642
Editor: Nature Publishing Group
DOI: 10.1038/s42003-022-03083-8

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

Autores: 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
Publicado en: Science Advances, 2024, ISSN 2375-2548
Editor: 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

Autores: Shaima Hashem; Veronica Macaluso; Michele Nottoli; Filippo Lipparini; Lorenzo Cupellini; Benedetta Mennucci
Publicado en: Chemical Science, Edición 2, 2021, ISSN 2041-6539
Editor: Royal Society of Chemistry
DOI: 10.1039/d1sc03000k

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

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

Dye Stabilization and Wavelength Tunability in Lasing Fibers Based on DNA

Autores: Luana Persano, Adam Szukalski, Michele Gaio, Maria Moffa, Giacomo Salvadori, Lech Sznitko, Andrea Camposeo, Jaroslaw Mysliwiec, Riccardo Sapienza, Benedetta Mennucci, Dario Pisignano
Publicado en: Advanced Optical Materials, Edición 8/22, 2020, Página(s) 2001039, ISSN 2195-1071
Editor: Wiley
DOI: 10.1002/adom.202001039

A fast method for electronic couplings in embedded multichromophoric systems

Autores: Edoardo Cignoni, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Journal of Physics: Condensed Matter, 2022, ISSN 0953-8984
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-648x/ac6f3c

QM/AMOEBA description of properties and dynamics of embedded molecules

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

Protein control of photochemistry and transient intermediates in phytochromes

Autores: Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Publicado en: Nature Communications, 2022, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-022-34640-8

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

Autores: Lorenzo Cupellini, Filippo Lipparini, Jianshu Cao
Publicado en: The Journal of Physical Chemistry B, Edición 124/39, 2020, Página(s) 8610-8617, ISSN 1520-6106
Editor: 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

Autores: Felipe Cardoso Ramos, Michele Nottoli, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Chemical Science, Edición 10/42, 2019, Página(s) 9650-9662, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/C9SC02886B

Multiscale modelling of photoinduced processes in composite systems

Autores: Benedetta Mennucci, Stefano Corni
Publicado en: Nature Reviews Chemistry, Edición 3/5, 2019, Página(s) 315-330, ISSN 2397-3358
Editor: Springer Nature
DOI: 10.1038/s41570-019-0092-4

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

Autores: Mattia Bondanza, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
Publicado en: Chem, Edición 6/1, 2020, Página(s) 187-203, ISSN 2451-9294
Editor: Cell Press
DOI: 10.1016/j.chempr.2019.10.014

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

Autores: Francesco Segatta, Lorenzo Cupellini, Marco Garavelli, Benedetta Mennucci
Publicado en: Chemical Reviews, Edición 119/16, 2019, Página(s) 9361-9380, ISSN 0009-2665
Editor: American Chemical Society
DOI: 10.1021/acs.chemrev.9b00135

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

Autores: Lorenzo Cupellini, Mattia Bondanza, Michele Nottoli, Benedetta Mennucci
Publicado en: Biochimica et Biophysica Acta (BBA) - Bioenergetics, 2019, Página(s) 148049, ISSN 0005-2728
Editor: 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

Autores: Riccardo Nifosì, Benedetta Mennucci, Claudia Filippi
Publicado en: Physical Chemistry Chemical Physics, Edición 21/35, 2019, Página(s) 18988-18998, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/c9cp03722e

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

Autores: Daniele Loco, Louis Lagardère, Gérardo A. Cisneros, Giovanni Scalmani, Michael Frisch, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal
Publicado en: Chemical Science, Edición 10/30, 2019, Página(s) 7200-7211, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/c9sc01745c

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

Autores: Lorenzo Cupellini, Dario Calvani, Denis Jacquemin, Benedetta Mennucci
Publicado en: Nature Communications, Edición 11/1, 2020, ISSN 2041-1723
Editor: 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

Autores: Veronica Macaluso, Lorenzo Cupellini, Giacomo Salvadori, Filippo Lipparini, Benedetta Mennucci
Publicado en: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/D0CP00372G

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

Autores: Benedetta Mennucci; Lorenzo Cupellini; Edoardo Cignoni; Vladislav Slama
Publicado en: The Journal of Chemical Physics, Edición 3, 2022, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0086275

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

Autores: Shaima Hashem, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
Publicado en: Molecular Physics, Edición 118/19-20, 2020, Página(s) e1771449, ISSN 0026-8976
Editor: 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

Autores: Veronica Macaluso, Giacomo Salvadori, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Chemical Science, 2021, ISSN 2041-6520
Editor: 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

Autores: Piermarco Saraceno, Vladislav Slama, Lorenzo Cupellini
Publicado en: The Journal of Chemical Physics, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0170295

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

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

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

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

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

Autores: Vladislav Sláma; Lorenzo Cupellini; Benedetta Mennucci
Publicado en: ACS Physical Chemistry Au, Edición 9, 2022, ISSN 2694-2445
Editor: American Chemical Society
DOI: 10.1021/acsphyschemau.1c00049

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

Autores: Veronica Macaluso, Shaima Hashem, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: The Journal of Physical Chemistry B, Edición 125/36, 2021, Página(s) 10282-10292, ISSN 1520-6106
Editor: American Chemical Society
DOI: 10.1021/acs.jpcb.1c05753

Uncovering the interactions driving carotenoid binding in light-harvesting complexes

Autores: Vincenzo Mascoli, Nicoletta Liguori, Lorenzo Cupellini, Eduard Elias, Benedetta Mennucci, Roberta Croce
Publicado en: Chemical Science, Edición 12/14, 2021, Página(s) 5113-5122, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d1sc00071c

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

Autores: Margherita Lapillo, Edoardo Cignoni, Lorenzo Cupellini, Benedetta Mennucci
Publicado en: Biochimica et Biophysica Acta (BBA) - Bioenergetics, Edición 1861/11, 2020, Página(s) 148282, ISSN 0005-2728
Editor: Elsevier BV
DOI: 10.1016/j.bbabio.2020.148282

Hybrid QM/classical models: Methodological advances and new applications

Autores: Filippo Lipparini; Benedetta Mennucci
Publicado en: Chemical Physics Review, Edición 4, 2021, ISSN 2688-4070
Editor: AIP Publishing
DOI: 10.1063/5.0064075

Multiscale Models for Light-Driven Processes

Autores: Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Giovanni Granucci, Benedetta Mennucci
Publicado en: Annual Review of Physical Chemistry, Edición 72/1, 2021, Página(s) 489-513, ISSN 0066-426X
Editor: 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

Autores: Manoop Chenchiliyan, Joachim Kübel, Saik Ann Ooi, Giacomo Salvadori, Benedetta Mennucci, Sebastian Westenhoff, Michał Maj
Publicado en: Journal of Chemical Physics, 2023, ISSN 0021-9606
Editor: 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

Autores: Michele Nottoli, Mattia Bondanza, Filippo Lipparini, Benedetta Mennucci
Publicado en: The Journal of Chemical Physics, Edición 154/18, 2021, Página(s) 184107, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0046844