Zobrazeno 1 - 10 of 18 pro vyhledávání: '"Federico, Coppola"'
1
Akademický článek
An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning
Autor: Fulvio Perrella, Federico Coppola, Nadia Rega, Alessio Petrone
Publikováno v: Molecules, Vol 28, Iss 8, p 3411 (2023)
Electronic properties and absorption spectra are the grounds to investigate molecular electronic states and their interactions with the environment. Modeling and computations are required for the molecular understanding and design strategies of photo
Externí odkaz: https://doaj.org/article/9260b350071444e6ace08f9ab9b75bc7
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2
Akademický článek
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
Autor: Federico Coppola, Fulvio Perrella, Alessio Petrone, Greta Donati, Nadia Rega
Publikováno v: Frontiers in Molecular Biosciences, Vol 7 (2020)
The Green Fluorescent Protein (GFP) is a widely studied chemical system both for its large amount of applications and the complexity of the excited state proton transfer responsible of the change in the protonation state of the chromophore. A detaile
Externí odkaz: https://doaj.org/article/b15ef13575814f4b964dacc041da3b26
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3
Akademický článek
Interference of Polydatin/Resveratrol in the ACE2:Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays
Autor: Fulvio Perrella, Federico Coppola, Alessio Petrone, Chiara Platella, Daniela Montesarchio, Annarita Stringaro, Giampietro Ravagnan, Maria Pia Fuggetta, Nadia Rega, Domenica Musumeci
Publikováno v: Biomolecules, Vol 11, Iss 7, p 1048 (2021)
In the search for new therapeutic strategies to contrast SARS-CoV-2, we here studied the interaction of polydatin (PD) and resveratrol (RESV)—two natural stilbene polyphenols with manifold, well known biological activities—with Spike, the viral p
Externí odkaz: https://doaj.org/article/41f0f64d6ec2442383c2846c131d74af
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6
Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions
Autor: Alessio Petrone, Fulvio Perrella, Federico Coppola, Luigi Crisci, Greta Donati, Paola Cimino, Nadia Rega
Light induces non-equilibrium time evolving molecular phenomena. The computational modeling of photo-induced processes in large systems, embedded in complex environments (i.e., solutions, proteins, materials), demands for a quantum and statistical me
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::276a301fbbc97373737969194a51a0ac
http://hdl.handle.net/11588/886370
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7
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics
Autor: Federico Coppola, Paola Cimino, Fulvio Perrella, Luigi Crisci, Alessio Petrone, Nadia Rega
The interplay between light absorption and the molecular environment has a central role in the observed photophysics of a wide range of photoinduced chemical and biological phenomena. The understanding of the interplay between vibrational and electro
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b54c3166cc177ac5c0257cefc8a04c0
http://hdl.handle.net/11386/4807031
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8
Interference of Polydatin/Resveratrol in the ACE2:Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays
Autor: Alessio Petrone, Giampietro Ravagnan, Daniela Montesarchio, Annarita Stringaro, Chiara Platella, Federico Coppola, Domenica Musumeci, Nadia Rega, Fulvio Perrella, Maria Pia Fuggetta
Publikováno v: Biomolecules
Volume 11
Issue 7
Biomolecules, Vol 11, Iss 1048, p 1048 (2021)
In the search for new therapeutic strategies to contrast SARS-CoV-2, we here studied the interaction of polydatin (PD) and resveratrol (RESV)—two natural stilbene polyphenols with manifold, well known biological activities—with Spike, the viral p
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5761f744c44827a6e20cd0a705c3c8fb
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9
Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity
Autor: Umberto Raucci, Nadia Rega, Maria Gabriella Chiariello, Federico Coppola
Publikováno v: Physical Chemistry Chemical Physics. 21:3606-3614
In this work, excited state ab initio molecular dynamics together with a time resolved vibrational analysis is employed to shed light on the vibrational photoinduced dynamics of a well-known diarylethene molecule experiencing a ring opening reaction
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b126b9cda46de9dcf5b93c7c1ce3b10
https://doi.org/10.1039/c8cp04707c
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10
Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways
Autor: Maria Gabriella Chiariello, Alessio Petrone, Nadia Rega, Umberto Raucci, Paola Cimino, Federico Coppola
Publikováno v: Chemical Science
We present electronic structure methods to unveil the non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular complex consistin
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::308222ddedb6728ac54c8295deedc003
http://hdl.handle.net/11588/863883
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