Search Results - "Antonio, Monari"

Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character by Etienne, Thibaud, Assfeld, Xavier, Monari, Antonio

“…We hereby report studies devoted to a topological descriptor of photoinduced electronic charge density variation. Our novel index, symbolized as ϕ S , consists…”
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Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand by Hognon, Cécilia, Monari, Antonio

“…Artemis is an endonuclease responsible for breaking hairpin DNA strands during immune system adaptation and maturation as well as the processing of potentially…”
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A Portrait of the Chromophore as a Young System-Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives by Losantos, Raúl, Prampolini, Giacomo, Monari, Antonio

“…The study of fast non-equilibrium solvent relaxation in organic chromophores is still challenging for molecular modeling and simulation approaches, and is…”
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Molecular Mechanisms Associated with Clustered Lesion-Induced Impairment of 8-oxoG Recognition by the Human Glycosylase OGG1 by Jiang, Tao, Monari, Antonio, Dumont, Elise, Bignon, Emmanuelle

“…The 8-oxo-7,8-dihydroguanine, referred to as 8-oxoG, is a highly mutagenic DNA lesion that can provoke the appearance of mismatches if it escapes the DNA…”
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Molecular Bases and Specificity behind the Activation of the Immune System OAS/RNAse L Pathway by Viral RNA by Jung-Rodriguez, Emma, Barbault, Florent, Bignon, Emmanuelle, Monari, Antonio

“…The first line of defense against invading pathogens usually relies on innate immune systems. In this context, the recognition of exogenous RNA structures is…”
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Cooperative Effects of Cytosine Methylation on DNA Structure and Dynamics by Hognon, Cécilia, Besancenot, Vanessa, Gruez, Arnaud, Grandemange, Stephanie, Monari, Antonio

“…The behavior of the structural parameters of DNA considering different levels of methylation in CpG islands is studied by means of full-atom molecular dynamics…”
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Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants by Hognon, Cécilia, Bignon, Emmanuelle, Monari, Antonio, Marazzi, Marco, Garcia-Iriepa, Cristina

“…After a sudden and first spread of the pandemic caused by the novel SARS-CoV-2 (Severe Acute Respiratory Syndrome-Coronavirus 2) wild-type strain, mutants have…”
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Design and synthesis of a new bifunctional chelating agent: Application for Al 18F/177Lu complexation by Laurène, Wagner, Raúl, Losantos, Katalin, Selmeczi, Céline, Frochot, Gilles, Karcher, Antonio, Monari, Charlotte, Collet, Samir, Acherar

“…Theranostic and personalized medicine are blooming strategies to improve oncologic patients' health care and facilitate early treatment. While…”
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Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex by Diez-Cabanes, Valentin, Prampolini, Giacomo, Francés-Monerris, Antonio, Monari, Antonio, Pastore, Mariachiara

“…Recently synthetized iron complexes have achieved long-lived excited states and stabilities which are comparable, or even superior, to their ruthenium…”
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Specific Recognition of the 5′-Untranslated Region of West Nile Virus Genome by Human Innate Immune System by Bignon, Emmanuelle, Marazzi, Marco, Miclot, Tom, Barone, Giampaolo, Monari, Antonio

“…In the last few years, the sudden outbreak of COVID-19 caused by SARS-CoV-2 proved the crucial importance of understanding how emerging viruses work and…”
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E/Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families by Marazzi, Marco, García-Iriepa, Cristina, Benitez-Martin, Carlos, Najera, Francisco, Monari, Antonio, Sampedro, Diego

“…Nonlinear optical techniques as two-photon absorption (TPA) have raised relevant interest within the last years due to the capability to excite chromophores…”
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Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties by Darari, Mohamed, Francés-Monerris, Antonio, Marekha, Bogdan, Doudouh, Abdelatif, Wenger, Emmanuel, Monari, Antonio, Haacke, Stefan, Gros, Philippe C

“…The control of ligand-field splitting in iron (II) complexes is critical to slow down the metal-to-ligand charge transfer (MLCT)-excited states deactivation…”
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Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory by Grüber, Raymond, Monari, Antonio, Dumont, Elise

“…The addition of singlet molecular oxygen 1O2 onto guanine is a most important and deleterious reaction in biological damage. We assess the efficiency of…”
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Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory by Véry, Thibaut, Ambrosek, David, Otsuka, Miho, Gourlaouen, Christophe, Assfeld, Xavier, Monari, Antonio, Daniel, Chantal

“…The environmental effects on the structural and photophysical properties of [Ru(L)2(dppz)]2+ complexes (L=bpy=2,2′‐bipyridine, phen=1,10‐phenanthroline,…”
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Never Cared for What They Do: High Structural Stability of Guanine-Quadruplexes in the Presence of Strand-Break Damage by Miclot, Tom, Hognon, Cécilia, Bignon, Emmanuelle, Terenzi, Alessio, Grandemange, Stéphanie, Barone, Giampaolo, Monari, Antonio

“…DNA integrity is an important factor that assures genome stability and, more generally, the viability of cells and organisms. In the presence of DNA damage,…”
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Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems by Mai, Sebastian, Gattuso, Hugo, Monari, Antonio, González, Leticia

“…The adequate exploration of the phase space of a chromophore is a fundamental necessity for the simulation of their optical and photophysical properties,…”
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Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization by Marazzi, Marco, Wibowo, Meilani, Gattuso, Hugo, Dumont, Elise, Roca-Sanjuán, Daniel, Monari, Antonio

“…We report a computational investigation of the hydrogen abstraction (H-abstraction) induced by triplet benzophenone ((3)BP) on thymine nucleobase and backbone…”
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Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA by Zhang, Hong, Gattuso, Hugo, Dumont, Elise, Cai, Wensheng, Monari, Antonio, Chipot, Christophe, Dehez, François

“…DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc.), which bind through non-covalent interactions. Depending on their structure…”
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Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process by Bignon, Emmanuelle, Marazzi, Marco, Besancenot, Vanessa, Gattuso, Hugo, Drouot, Guillaume, Morell, Christophe, Eriksson, Leif A., Grandemange, Stephanie, Dumont, Elise, Monari, Antonio

“…Nonsteroidal 2-arylproprionic acids are widely used, over-the-counter, anti-inflammatory drugs. Photosensitivity is a commonly overlooked adverse effect of…”
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Environmentally sensitive fluorescence of the topical retinoid adapalene by Soler-Orenes, Juan A, Monari, Antonio, Miranda, Miguel A, Hernández-Gil, Javier, Lhiaubet-Vallet, Virginie

“…Intrinsic fluorescence of drugs brings valuable information on their localization in the organism and their interaction with key biomolecules. In this work, we…”
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