Explore the words cloud of the LIFETimeS project. It provides you a very rough idea of what is the project "LIFETimeS" about.
The following table provides information about the project.
UNIVERSITA DI PISA
|Coordinator Country||Italy [IT]|
|Total cost||2˙400˙000 €|
|EC max contribution||2˙400˙000 € (100%)|
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
|Duration (year-month-day)||from 2018-09-01 to 2023-08-31|
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Organisms of all domains of life are capable of sensing, using and responding to light. The molecular mechanisms used are diverse, but most commonly the starting event is an electronic excitation localized on a chromophoric unit bound to a protein matrix. The initial excitation rapidly “travels” across space to be converted in other forms of energy and finally used to complete the biological function. The whole machinery spans many different space and time scales: from the ultrafast electronic process localized at the subnanoscale of the chromophoric units, through conformational processes which involve large parts of the protein and are completed within micro- to milli-seconds, up to the activation of new protein-protein interactions requiring seconds or more. Theoretically addressing this cascade of processes calls for new models and computational strategies able to reproduce the dynamics across multiple space and time scales. Such a goal is formidably challenging as the interactions and the dynamics involved at each scale follow completely different laws, from those of the quantum world to those of classical particles. Only a strategy based upon the integration of quantum chemistry, classical atomistic and coarse-grained models up to continuum approximations, can achieve the required completeness of description. This project aims at developing such integration and transforming it into high-performance computing codes. The completeness and accuracy reached by the simulations will represent a breakthrough in our understanding of the mechanisms, which govern the light-driven bioactivity. Through this novel point of observation of the action from the “inside”, it will be possible not only to reveal the ‘design principles’ used by Nature but also to give a “practical” instrument to test “in silico” new techniques for the control of cellular processes by manipulating protein functions through light.
|year||authors and title||journal||last update|
Veronica Macaluso, Lorenzo Cupellini, Giacomo Salvadori, Filippo Lipparini, Benedetta Mennucci
Elucidating the role of structural fluctuations, intermolecular & vibronic interactions in the spectroscopic response of a bacteriophytochrome
published pages: , ISSN: 1463-9076, DOI: 10.1039/D0CP00372G
|Physical Chemistry Chemical Physics||2020-04-01|
Francesco Segatta, Lorenzo Cupellini, Marco Garavelli, Benedetta Mennucci
Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems
published pages: 9361-9380, ISSN: 0009-2665, DOI: 10.1021/acs.chemrev.9b00135
|Chemical Reviews 119/16||2020-03-05|
Benedetta Mennucci, Stefano Corni
Multiscale modelling of photoinduced processes in composite systems
published pages: 315-330, ISSN: 2397-3358, DOI: 10.1038/s41570-019-0092-4
|Nature Reviews Chemistry 3/5||2020-03-05|
Lorenzo Cupellini, Mattia Bondanza, Michele Nottoli, Benedetta Mennucci
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation
published pages: 148049, ISSN: 0005-2728, DOI: 10.1016/j.bbabio.2019.07.004
|Biochimica et Biophysica Acta (BBA) - Bioenergetics||2020-03-05|
Lorenzo Cupellini, Dario Calvani, Denis Jacquemin, Benedetta Mennucci
Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants
published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-020-14488-6
|Nature Communications 11/1||2020-03-05|
Mattia Bondanza, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci
The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein
published pages: 187-203, ISSN: 2451-9294, DOI: 10.1016/j.chempr.2019.10.014
Felipe Cardoso Ramos, Michele Nottoli, Lorenzo Cupellini, Benedetta Mennucci
The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling
published pages: 9650-9662, ISSN: 2041-6520, DOI: 10.1039/C9SC02886B
|Chemical Science 10/42||2020-03-05|
Daniele Loco, Louis LagardÃ¨re, GÃ©rardo A. Cisneros, Giovanni Scalmani, Michael Frisch, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
published pages: 7200-7211, ISSN: 2041-6520, DOI: 10.1039/c9sc01745c
|Chemical Science 10/30||2020-03-05|
Riccardo NifosÃ¬, Benedetta Mennucci, Claudia Filippi
The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation
published pages: 18988-18998, ISSN: 1463-9076, DOI: 10.1039/c9cp03722e
|Physical Chemistry Chemical Physics 21/35||2020-03-05|
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