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Influence of chemical modifications of the crystallophore on protein nucleating properties and supramolecular interactions network
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One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics
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DNA damage and repair in the nucleosome: insights from computational methods
Natacha Gillet
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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
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Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus
Emmanuelle Bignon
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Article dans une revue
hal-04487441
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Self-assembly of achiral building blocks into chiral cyclophanes using non-directional interactions
Yuan Zhang
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Article dans une revue
hal-04239440
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How SARS-CoV-2 alters the regulation of gene expression in infected cells
Emmanuelle Bignon
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Antonio Monari
Article dans une revue
hal-04258968
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Rationalizing the environment-dependent photophysical behavior of a DNA luminescent probe by classical and non-adiabatic molecular dynamics simulations
Antonio Monari
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Alain Burger
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Article dans une revue
hal-04476961
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DNA–Histone Cross-Link Formation via Hole Trapping in Nucleosome Core Particles
Tingyu Wen
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Maxime Kermarrec
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Natacha Gillet
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Marc Greenberg
Article dans une revue
hal-04498862
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Reactivity of singlet oxygen with DNA, an update
Jean-Luc Ravanat
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Article dans une revue
hal-03512824
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How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency
Jeremy Morere
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Article dans une revue
hal-04157319
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Ni-Centered Coordination-Induced Spin-State Switching Triggered by Electrical Stimulation
Shaymaa Al Shehimy
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Article dans une revue
hal-03855661
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Synthesis and Electrochemistry of Free-Base Porphyrins Bearing Trifluoromethyl meso-Substituents
Shaymaa Al Shehimy
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Elise Dumont
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Floris Chevallier
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Christophe Bucher
Article dans une revue
hal-03798363
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The Behavior of Triplet Thymine in a Model B‐DNA Strand. Energetics and Spin Density Localization Revealed by ab initio Molecular Dynamics Simulations † *
Laleh Allahkaram
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Antonio Monari
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Article dans une revue
hal-04905812
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Organo-polyoxometalate-Based Hydrogen-Bond Catalysis
Debora Vilona
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Moreno Lelli
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Elise Dumont
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Emmanuel Lacôte
Chemistry - A European Journal, In press
Article dans une revue
hal-03376764
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Synthesis and Properties of Higher Nuclearity Polyazanes
Maurice Médebielle
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Article dans une revue
hal-03450809
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Light-induced in situ chemical activation of a fluorescent probe for monitoring intracellular G-quadruplex structures
Marco Deiana
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Tangui Le Bahers
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Elise Dumont
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Article dans une revue
hal-03590673
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Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation
Natacha Gillet
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Alessio Bartocci
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Elise Dumont
Article dans une revue
hal-03423537
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Electron-Triggered Metamorphism in Palladium-Driven Self-Assembled Architectures
Christophe Kahlfuss
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Shagor Chowdhury
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Adérito Fins Carreira
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Raymond Grüber
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Elise Dumont
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Article dans une revue
hal-03206835
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Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost
Floriane Poignant
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Hela Charfi
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Chen-Hui Chan
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Elise Dumont
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David Loffreda
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Article dans une revue
hal-03029595
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Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.
Sandrine Denis-Quanquin
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Alessio Bartocci
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Florence Szczepaniak
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Francois Riobé
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Olivier Maury
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Article dans une revue
hal-03372877
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Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning
Emmanuelle Bignon
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Natacha Gillet
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Chen-Hui Chan
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Tao Jiang
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Antonio Monari
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Article dans une revue
hal-03326585
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Exploring the Concept of Dimerization-Induced Inter System Crossing: at the Origins of Spin-Orbit Coupling Selection Rules
Laura Abad Galán
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José M Andrés Castán
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Clément Dalinot
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Pablo Simón Marqués
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Joachim Galiana
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Article dans une revue
hal-03407511
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Influence of divalent cations in the protein crystallization process assisted by lanthanide-based additives
Amandine Roux
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Romain Talon
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Zaynab Alsalman
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Sylvain Engilberge
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Anthony d' Aléo
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Article dans une revue
hal-03407486
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Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields
Ricardo Ramos
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A. Ipatov
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B. Gervais
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Article dans une revue
hal-03186180
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A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle
Emmanuelle Bignon
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Natacha Gillet
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Tao Jiang
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Christophe Morell
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Elise Dumont
Article dans une revue
hal-03279410
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Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost
Floriane Poignant
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Hela Charfi
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Chen-Hui Chan
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Elise Dumont
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David Loffreda
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Article dans une revue
hal-02498384
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Molecular Dynamics Approach for Capturing Calixarenes-Proteins Interactions: The Case of Cytochrome C
Alessio Bartocci
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Tao Jiang
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Florence Szczepaniak
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Elise Dumont
Article dans une revue
hal-03424089
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Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Toward High-Resolution Photoresist with Improved Sensitivity
Caroline Arnoux
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Tatsuki Konishi
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Emma van Elslande
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Eric-Aimé Poutougnigni
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Jean-Christophe Mulatier
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Article dans une revue
hal-03033204
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Nucleosomal embedding reshapes the dynamics of abasic sites
Emmanuelle Bignon
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Victor Claerbout
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Tao Jiang
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Christophe Morell
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Natacha Gillet
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Article dans une revue
hal-03157466
v1
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Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct
Eva Matoušková
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Emmanuelle Bignon
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Victor Claerbout
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Tomáš Dršata
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Natacha Gillet
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Article dans une revue
hal-03157488
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The dark side of disulfide-based dynamic combinatorial chemistry
Benjamin Ourri
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Laurent Vial
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Mélissa Dumartin
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Jean Septavaux
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Marion Donnier-Maréchal
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Article dans une revue
hal-02995793
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Synthesis and Properties of Higher Nuclearity Polyazanes
Thomas Criton
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Debora Vilona
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Guy Jacob
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Maurice Médebielle
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Elise Dumont
et al.
Chemistry - A European Journal, 2020
Article dans une revue
hal-03089670
v1
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Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles
Chen-Hui Chan
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Floriane Poignant
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Michael Beuve
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Elise Dumont
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David Loffreda
Article dans une revue
hal-02519412
v1
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A biomimetic strategy for the selective recognition of organophosphates in 100% water: synergies of electrostatic interactions, cavity embedment and metal coordination
Solène Collin
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Nicolas Giraud
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Elise Dumont
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Olivia Reinaud
Article dans une revue
hal-03812803
v1
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A Halogen-Bond Donor Catalyst for Templated Macrocyclization
Kevin Guillier
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Elsa Caytan
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Vincent Dorcet
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Florence Mongin
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Elise Dumont
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Article dans une revue
hal-02303400
v1
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Wetting the lock and key enthalpically favours polyelectrolyte binding
Emeric Jeamet
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Jean Septavaux
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Alexandre Héloin
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Marion Donnier-Maréchal
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Mélissa Dumartin
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Article dans une revue
hal-01917669
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A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime
Chen-Hui Chan
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Floriane Poignant
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Michael Beuve
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Elise Dumont
,
David Loffreda
Article dans une revue
hal-02057656
v1
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Photo/Redox-Responsive 2D-Supramolecular Assembly Involving Cucurbit[8]uril and a Star-Shaped Porphyrin Tecton
Shagor Chowdhury
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Youssef Nassar
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Laure Guy
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Denis Frath
,
Floris Chevallier
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Article dans une revue
hal-02146626
v1
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Dynamic Molecular Metamorphism involving Palladium-Assisted Dimerization of π-Cation Radicals
Christophe Kahlfuss
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Raymond Grüber
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Elise Dumont
,
Guy Royal
,
Floris Chevallier
et al.
Article dans une revue
hal-01927373
v1
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Probing interaction of a trilysine peptide with DNA behind formation of guanine-lysine cross-links: insights from molecular dynamics.
Chen-Hui Chan
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Antonio Monari
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Jean-Luc Ravanat
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Elise Dumont
Article dans une revue
hal-02311522
v1
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Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography
Sylvain Engilberge
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François Riobé
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Tristan Wagner
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Sebastiano Di Pietro
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Cécile Breyton
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Article dans une revue
hal-01823476
v1
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Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy
Javier Segarra-Martí
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Elena Zvereva
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Marco Marazzi
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Johanna Brazard
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Elise Dumont
et al.
Article dans une revue
hal-01889513
v1
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Diastereoselective Synthesis of a Dyn[3]arene with Distinct Binding Behaviors toward Linear Biogenic Polyamines
Marion Donnier-Marechal
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Jean Septavaux
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Emeric Jeamet
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Alexandre Héloin
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Florent Perret
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Article dans une revue
hal-01889566
v1
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The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone
Elena Zvereva
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Javier Segarra-Martí
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Marco Marazzi
,
Johanna Brazard
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Artur Nenov
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Article dans une revue
hal-02184642
v1
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Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA
Antonio Francés-Monerris
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Hugo Gattuso
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Daniel Roca-Sanjuán
,
Iñaki Tuñón
,
Marco Marazzi
et al.
Article dans une revue
hal-01981143
v1
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Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang
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Hugo Gattuso
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Elise Dumont
,
Wensheng Cai
,
Antonio Monari
et al.
Article dans une revue
hal-02184614
v1
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Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process
Emmanuelle Bignon
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Marco Marazzi
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Vanessa Besancenot
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Hugo Gattuso
,
Guillaume Drouot
et al.
Article dans une revue
hal-01583391
v1
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Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding
Debora Vilona
,
David Lachkar
,
Elise Dumont
,
Moreno Lelli
,
Emmanuel Lacôte
Article dans une revue
hal-01646338
v1
|
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Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics
Emmanuelle Bignon
,
Tomáš Dršata
,
Christophe Morell
,
Filip Lankaš
,
Elise Dumont
Article dans une revue
hal-01449663
v1
|
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Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity
Emmanuelle Bignon
,
Chen-Hui Chan
,
Christophe Morell
,
Antonio Monari
,
Jean-Luc Ravanat
et al.
Article dans une revue
hal-01646327
v1
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Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates
François Dehez
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Hugo Gattuso
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Emmanuelle Bignon
,
Christophe Morell
,
Elise Dumont
et al.
Article dans une revue
hal-01518937
v1
|
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Probing the reactivity of singlet oxygen with purines
Elise Dumont
,
Raymond Grüber
,
Emmanuelle Bignon
,
Christophe Morell
,
Yohann Moreau
et al.
Article dans une revue
hal-01271590
v1
|
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Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation
Hugo Gattuso
,
Elise Dumont
,
Marco Marazzi
,
Antonio Monari
Article dans une revue
hal-01449676
v1
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Radical-induced purine lesion formation is dependent on DNA helical topology
Michael Terzidis
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Andreea Prisecaru
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Zara Molphy
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Niall Barron
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Antonio Randazzo
et al.
Article dans une revue
hal-01896736
v1
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Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization
Marco Marazzi
,
Meilani Wibowo
,
Hugo Gattuso
,
Elise Dumont
,
Daniel Roca-Sanjuan
et al.
Article dans une revue
hal-01287926
v1
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Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations
Hugo Gattuso
,
Elise Dumont
,
Christophe Chipot
,
Antonio Monari
,
François Dehez
Article dans une revue
hal-02186080
v1
|
|
Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix
Elise Dumont
,
Raymond Grüber
,
Emmanuelle Bignon
,
Christophe Morell
,
Juan Aranda
et al.
Article dans une revue
istex
hal-01449792
v1
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Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion
Emmanuelle Bignon
,
Hugo Gattuso
,
Christophe Morell
,
François Dehez
,
Alexandros G. Georgakilas
et al.
Article dans une revue
hal-01449647
v1
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Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity
Hugo Gattuso
,
Elodie Durand
,
Emmanuelle Bignon
,
Christophe Morell
,
Alexandros G. Georgakilas
et al.
Article dans une revue
hal-01449702
v1
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Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers
Christophe Kahlfuss
,
Sandrine Denis-Quanquin
,
Nathalie Calin
,
Elise Dumont
,
Marco Garavelli
et al.
Article dans une revue
hal-01412979
v1
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Grafting of Secondary Diolamides onto [P 2 W 15 V 3 O 62 ] 9− Generates Hybrid Heteropoly Acids
David Lachkar
,
Debora Vilona
,
Elise Dumont
,
Moreno Lelli
,
Emmanuel Lacôte
Article dans une revue
istex
hal-01889542
v1
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Editorial: Radiation-induced and oxidative DNA damages
Antonio Monari
,
Elise Dumont
,
Chryssostomos Chatgilialoglu
Article dans une revue
hal-02187408
v1
|
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Insights into the chemical meanings of the reaction electronic flux
Christophe Morell
,
Vincent Tognetti
,
Emmanuelle Bignon
,
Elise Dumont
,
Noemi Hernandez-Haro
et al.
Article dans une revue
hal-01363815
v1
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DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions
Raymond Grüber
,
Élise Dumont
Article dans une revue
hal-01234544
v1
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Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back
Irene Conti
,
Artur Nenov
,
Siegfried Höfinger
,
Salvatore Flavio Altavilla
,
Ivan Rivalta
et al.
Article dans une revue
hal-01234547
v1
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Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open
Miquel Huix-Rotllant
,
Elise Dumont
,
Nicolas Ferré
,
Antonio Monari
Article dans une revue
istex
hal-01234430
v1
|
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Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations
Artur Nenov
,
Javier Segarra-Martí
,
Angelo Giussani
,
Irene Conti
,
Ivan Rivalta
et al.
Article dans une revue
hal-01234546
v1
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Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug
Élise Dumont
,
Antonio Monari
Article dans une revue
hal-01114787
v1
|
|
Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level
Elise Dumont
,
Meilani Wibowo
,
Daniel Roca-Sanjuán
,
Marco Garavelli
,
Xavier Assfeld
et al.
Article dans une revue
hal-01114786
v1
|
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Insights into the Structure of Intrastrand Cross-Link DNA Lesion-Containing Oligonucleotides: G[8–5m]T and G[8–5]C from Molecular Dynamics Simulations
Elise Dumont
,
Tomáš Dršata
,
Célia Fonseca Guerra
,
Filip Lankaš
Article dans une revue
hal-01115561
v1
|
|
Optical Properties of Prodigiosin and Obatoclax. Action Spectroscopy and Theoretical Calculations
Evangeline Drink
,
Elise Dumont
,
Nils Aronssohn
,
Philippe Dugourd
,
Rodolphe Antoine
et al.
Physical Chemistry Chemical Physics, 2015, http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp01498k#!divAbstract. ⟨10.1039/C5CP01498K⟩
Article dans une revue
hal-01160097
v1
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Understanding DNA under oxidative stress and sensitization: the role of molecular modeling
Elise Dumont
,
Antonio Monari
Article dans une revue
hal-01889534
v1
|
|
DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside
Emmanuelle Bignon
,
Hugo Gattuso
,
Christophe Morell
,
Elise Dumont
,
Antonio Monari
Article dans une revue
istex
hal-01186698
v1
|
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Spectral lineshapes in nonlinear electronic spectroscopy
Artur Nenov
,
Angelo Giussani
,
Benjamin P. Fingerhut
,
Ivan Rivalta
,
Elise Dumont
et al.
Article dans une revue
hal-01246263
v1
|
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Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory
Raymond Grüber
,
Antonio Monari
,
Elise Dumont
Article dans une revue
hal-01114788
v1
|
|
Are Dinucleoside Monophosphates Relevant Models for the Study of DNA Intrastrand Cross-Link Lesions? The Example of G[8–5m]T
Julian Garrec
,
Elise Dumont
Article dans une revue
hal-01114965
v1
|
|
Towards an accurate treatment of σ∗←σ transitions: Moving onto
Élise Dumont
,
Nicolas Ferré
,
Antonio Monari
Article dans une revue
istex
hal-01115343
v1
|
|
What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations
C. Patel
,
Julian Garrec
,
Celine Dupont
,
E. Dumont
Article dans une revue
hal-00828536
v1
|
|
Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl Q1 radical: a DFT-D screening
Celine Dupont
,
C. Patel
,
J.-L. Ravanat
,
E. Dumont
Article dans une revue
hal-00828318
v1
|
|
A multidimensional approach to the analysis of chemical shift titration experiments in the frame of a multiple reaction scheme
Anthony d'Aléo
,
Elise Dumont
,
Olivier Maury
,
Nicolas Giraud
Article dans une revue
istex
hal-01115341
v1
|
|
Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study.
Elise Dumont
,
Guillaume Pompidor
,
Anthony d'Aléo
,
Jean Vicat
,
Loic Toupet
et al.
Article dans une revue
hal-01326128
v1
|
|
Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions
Céline Dupont
,
Elise Dumont
,
Denis Jacquemin
Article dans une revue
hal-00865317
v1
|
|
One-electron addition on short-loop selenylsulfide and diselenide-linked biomolecules: From diethyldichalcogens to Grx3-like selenopeptides
Elise Dumont
International Journal of Quantum Chemistry Symposium, 2012, 112 (8), pp.2018-2029. ⟨10.1002/qua.23233⟩
Article dans une revue
istex
hal-01115359
v1
|
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Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations
Julian Garrec
,
Chandan Patel
,
Ursula Rothlisberger
,
Elise Dumont
Article dans une revue
hal-01115345
v1
|
|
Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions
Élise Dumont
,
Nicolas Ferré
Article dans une revue
hal-01104310
v1
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Burrowing and subsurface locomotion in anguilliform fish: behavioral specializations and mechanical constraints
A. Herrel
,
H. Choi
,
E. Dumont
,
N. de Schepper
,
B. Vanhooydonck
et al.
Article dans une revue
hal-02436092
v1
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Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation
Elise Dumont
,
Carine Michel
,
Philippe Sautet
Article dans une revue
istex
hal-01121423
v1
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Performances of recently-proposed functionals for describing disulfide radical anions and similar systems
Élise Dumont
,
Adele D. Laurent
,
Xavier Assfeld
,
Denis Jacquemin
Article dans une revue
istex
hal-01116173
v1
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Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections
Céline Dupont
,
Chandan Patel
,
Elise Dumont
Article dans une revue
hal-01115361
v1
|
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Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical UV−Visible Absorption
Elise Dumont
,
Adele D. Laurent
,
Xavier Assfeld
Article dans une revue
hal-01116178
v1
|
|
Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds
Elise Dumont
,
Pierre-Francois Loos
,
Adele D. Laurent
,
Xavier Assfeld
International Journal of Quantum Chemistry Symposium, 2010, 110 (3), pp.513-523. ⟨10.1002/qua.22072⟩
Article dans une revue
istex
hal-01116181
v1
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Built to bite: cranial design and function in the wrinkle-faced bat
E. Dumont
,
A. Herrel
,
R. Medellãn
,
J. Vargas-Contreras
,
S. Santana
Article dans une revue
istex
hal-02435662
v1
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How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide
Inacrist Geronimo
,
Nicolas Chéron
,
Paul Fleurat-Lessard
,
Élise Dumont
Article dans une revue
istex
hal-01116184
v1
|
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Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein
Élise Dumont
,
Adele D. Laurent
,
Pierre-François Loos
,
Xavier Assfeld
Article dans une revue
hal-01116191
v1
|
|
Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks
Pierre-François Loos
,
Elise Dumont
,
Adele D. Laurent
,
Xavier Assfeld
Article dans une revue
istex
hal-01116187
v1
|
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Factors Governing Electron Capture by Small Disulfide Loops in Two-Cysteine Peptides
Élise Dumont
,
Pierre-François Loos
,
Xavier Assfeld
Article dans une revue
istex
hal-01116240
v1
|
|
Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation
Elise Dumont
,
Pierre-François Loos
,
Adele D. Laurent
,
Xavier Assfeld
Article dans une revue
hal-01116239
v1
|