Search Results - "Gillet, Natacha"

DNA damage and repair in the nucleosome: insights from computational methods by Gillet, Natacha, Dumont, Elise, Bignon, Emmanuelle

“…Cellular DNA is constantly exposed to endogenous or exogenous factors that can induce lesions. Several types of lesions have been described that can result…”
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Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM by Ravindranath, Ranjitha, Mondal, Padmabati, Gillet, Natacha

“…DNA G-Quadruplex is highly sensitive to oxidation as their structures include π -stacked guanine quartets allowing fast hole transfer between the nucleobases…”
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Dynamics and energetics of PCBP1 binding to severely oxidized RNA by Gillet, Natacha, Dumont, Elise

“…Oxidatively generated lesions such as 8-oxo-7, 8-dihydroguanine (8-oxoG) on RNA strands constitute a hallmark marker of the oxidative stress in the cell…”
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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level by Gillet, Natacha, Berstis, Laura, Wu, Xiaojing, Gajdos, Fruzsina, Heck, Alexander, de la Lande, Aurélien, Blumberger, Jochen, Elstner, Marcus

“…In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on…”
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Electron Transfer, Decoherence, and Protein Dynamics: Insights from Atomistic Simulations by Narth, Christophe, Gillet, Natacha, Cailliez, Fabien, Lévy, Bernard, de la Lande, Aurélien

“…Electron transfer in biological systems drives the processes of life. From cellular respiration to photosynthesis and enzymatic catalysis, electron transfers…”
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Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning by Bignon, Emmanuelle, Gillet, Natacha, Chan, Chen-Hui, Jiang, Tao, Monari, Antonio, Dumont, Elise

“…[Display omitted] The combination of several closely spaced DNA lesions, which can be induced by a single radical hit, constitutes a hallmark in the DNA damage…”
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What tunes guanine ionization potential in a nucleosome? An all-in-one systematic QM/MM assessment by Kermarrec, Maxime, Dumont, Elise, Gillet, Natacha

“…Guanine radical cations are precursors to oxidatively induced DNA lesions, and the determination of oxidative DNA hot spots beyond oligonucleotides remains a…”
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Molecular Dynamics Approach for Capturing Calixarene–Protein Interactions: The Case of Cytochrome C by Bartocci, Alessio, Gillet, Natacha, Jiang, Tao, Szczepaniak, Florence, Dumont, Elise

“…Functionalized supramolecular cages are of growing importance in biology and biochemistry. They have recently been proposed as efficient auxiliaries to obtain…”
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A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle by Bignon, Emmanuelle, Gillet, Natacha, Jiang, Tao, Morell, Christophe, Dumont, Elise

“…Apurinic/apyrimidinic sites are the most common forms of DNA damage under physiological conditions, yet their structural and dynamical behavior within…”
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DNA–Histone Cross-Link Formation via Hole Trapping in Nucleosome Core Particles by Wen, Tingyu, Kermarrec, Maxime, Dumont, Elise, Gillet, Natacha, Greenberg, Marc M.

“…Radical cations (holes) produced in DNA by ionizing radiation and other oxidants yield DNA–protein cross-links (DPCs). Detailed studies of DPC formation in…”
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Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case ofCytochrome C by Bartocci, Alessio, Gillet, Natacha, Jiang, Tao, Szczepaniak, Florence, Dumont, Elise

“…Functionalized supramolecular cages are of growing importance in biology and biochemistry. They have recently been proposed as efficient auxiliaries to obtain…”
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Two aspartate residues close to the lesion binding site of Agrobacterium (6‐4) photolyase are required for Mg2+ stimulation of DNA repair by Ma, Hongju, Holub, Daniel, Gillet, Natacha, Kaeser, Gero, Thoulass, Katharina, Elstner, Marcus, Krauß, Norbert, Lamparter, Tilman

“…Prokaryotic (6‐4) photolyases branch at the base of the evolution of cryptochromes and photolyases. Prototypical members contain an iron–sulphur cluster which…”
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Influence of Chemical Modifications of the Crystallophore on Protein Nucleating Properties and Supramolecular Interactions Network by Roux, Amandine, Alsalman, Zaynab, Jiang, Tao, Mulatier, Jean‐Christophe, Pitrat, Delphine, Dumont, Elise, Riobé, François, Gillet, Natacha, Girard, Eric, Maury, Olivier

“…Crystallophores are lanthanide complexes that have demonstrated outstanding induction of crystallization for various proteins. This article explores the effect…”
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Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6-4) photolyase by Holub, Daniel, Ma, Hongju, Krauß, Norbert, Lamparter, Tilman, Elstner, Marcus, Gillet, Natacha

“…Cryptochromes and photolyases form a flavoprotein family in which the FAD chromophore undergoes light induced changes of its redox state. During this process,…”
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Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions by Gillet, Natacha, Chaudret, Robin, Contreras-Garcı́a, Julia, Yang, Weitao, Silvi, Bernard, Piquemal, Jean-Philip

“…A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of ELF and NCI enables the understanding of reaction mechanisms…”
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Nucleosomal embedding reshapes the dynamics of abasic sites by Bignon, Emmanuelle, Claerbout, Victor E. P., Jiang, Tao, Morell, Christophe, Gillet, Natacha, Dumont, Elise

“…Apurinic/apyrimidinic (AP) sites are the most common DNA lesions, which benefit from a most efficient repair by the base excision pathway. The impact of losing…”
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Two aspartate residues close to the lesion binding site of Agrobacterium (6-4) photolyase are required for Mg 2+ stimulation of DNA repair by Ma, Hongju, Holub, Daniel, Gillet, Natacha, Kaeser, Gero, Thoulass, Katharina, Elstner, Marcus, Krauß, Norbert, Lamparter, Tilman

“…Prokaryotic (6-4) photolyases branch at the base of the evolution of cryptochromes and photolyases. Prototypical members contain an iron-sulphur cluster which…”
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A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression by Deiana, Marco, Andrés Castán, José María, Josse, Pierre, Kahsay, Abraha, Sánchez, Darío Puchán, Morice, Korentin, Gillet, Natacha, Ravindranath, Ranjitha, Patel, Ankit Kumar, Sengupta, Pallabi, Obi, Ikenna, Rodriguez-Marquez, Eva, Khrouz, Lhoussain, Dumont, Elise, Abad Galán, Laura, Allain, Magali, Walker, Bright, Ahn, Hyun Seo, Maury, Olivier, Blanchard, Philippe, Le Bahers, Tangui, Öhlund, Daniel, von Hofsten, Jonas, Monnereau, Cyrille, Cabanetos, Clément, Sabouri, Nasim

“…Abstract Photodynamic therapy (PDT) ideally relies on the administration, selective accumulation and photoactivation of a photosensitizer (PS) into diseased…”
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Progress and challenges in simulating and understanding electron transfer in proteins by de la Lande, Aurélien, Gillet, Natacha, Chen, Shufeng, Salahub, Dennis R.

“…[Display omitted] •Numerical simulations approaches for electron transfers in proteins are reviewed.•Lambdas and driving forces of Marcus theory can be…”
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Theoretical estimation of redox potential of biological quinone cofactors by Gillet, Natacha, Lévy, Bernard, Moliner, Vicent, Demachy, Isabelle, de la Lande, Aurélien

“…Redox potentials are essential to understand biological cofactor reactivity and to predict their behavior in biological media. Experimental determination of…”
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