List of works - Elise Dumont

A Halogen-Bond Donor Catalyst for Templated Macrocyclization

scientific article published on 05 September 2019

A multidimensional approach to the analysis of chemical shift titration experiments in the frame of a multiple reaction scheme

scientific article published on 16 August 2013

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

scientific article published on 25 January 2018

Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl radical: a DFT-D screening

scientific article published on 01 May 2013

Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein

scientific article published on 01 June 2009

Are Dinucleoside Monophosphates Relevant Models for the Study of DNA Intrastrand Cross-Link Lesions? The Example of G[8–5m]T

scientific article published on 23 June 2014

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

scientific article published on 10 February 2007

Confinement of molecular liquids: consequences on thermodynamic, static and dynamical properties of benzene and toluene

scientific article published in September 2003

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

scientific article

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

scientific article published on September 2016

DNA Photosensitization by an “Insider”: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside

scientific article published on 01 July 2015

Diastereoselective Synthesis of a Dyn[3]arene with Distinct Binding Behaviors toward Linear Biogenic Polyamines.

scientific article published on 6 April 2018

Dynamic Molecular Metamorphism Involving Palladium-Assisted Dimerization of π-Cation Radicals

scientific article published on 02 January 2019

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

scientific article published on 18 September 2018

Editorial: Radiation-induced and oxidative DNA damages

scientific article

Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers

scientific article published on 21 October 2016

Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding

scientific article published in August 2017

Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back

scientific article published on March 2015

Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study

scientific article published in November 2013

FTIR and ab Initio Study of the 1/1 Complex between Water and Carbon Dioxide in Solid Nitrogen

scientific article published on 01 January 2006

Factors governing electron capture by small disulfide loops in two-cysteine peptides

scientific article published on 7 October 2008

Free energy profiles for two ubiquitous damaging agents: methylation and hydroxylation of guanine in B-DNA.

scientific article published in June 2017

Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions

scientific article published on 04 May 2011

Grafting of Secondary Diolamides onto [P2 W15 V3 O62 ](9-) Generates Hybrid Heteropoly Acids.

scientific article

Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation

scientific article published on 01 August 2008

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

scientific article

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process.

scientific article published on 21 August 2017

Impact of DNA environment on the intrastrand cross-link lesions: hydrogen atom release as the last step of formation of G[8-5m]T.

scientific article published on 17 December 2013

Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections

scientific article published on 22 November 2011

Insights into intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations

scientific article published on 23 January 2012

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

scientific article published on 28 January 2015

Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug

scientific article published on 31 December 2014

Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

scientific article

Intracule functional models: I. Angle-corrected correlation kernels

scientific article published on 13 August 2007

Molecular Dynamics Approach for Capturing Calixarene-Protein Interactions: The Case of Cytochrome C

scientific article published on 03 December 2020

Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity.

scientific article published on 16 August 2017

Neutron and X-ray Diffraction Studies and DFT Calculations of Asymmetric Bis(silyl) Niobocene Hydrides

Optical properties of prodigiosin and obatoclax: action spectroscopy and theoretical calculations

scientific article published on 29 June 2015

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

scientific article

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

scientific article published in January 2015

Probing interaction of a trilysine peptide with DNA underlying formation of guanine-lysine cross-links: insights from molecular dynamics

scientific article published on 18 October 2019

Probing the reactivity of singlet oxygen with purines

scientific article

Radical-induced purine lesion formation is dependent on DNA helical topology.

scientific article

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity.

scientific article published on 9 September 2016

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

scientific article

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

scientific article published on 3 April 2018

Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix.

scientific article published on 21 July 2016

Spectral lineshapes in nonlinear electronic spectroscopy

scientific article published on 18 June 2015

Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory

scientific article published on 25 November 2014

Structure, dynamics, and interactions of a C4'-oxidized abasic site in DNA: a concomitant strand scission reverses affinities

scientific article

Superior performance of range-separated hybrid functionals for describing σ* ← σ UV-vis signatures of three-electron two-center anions.

scientific article published on 14 March 2012

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

scientific article published on 31 January 2018

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations

scientific article published on 28 November 2016

Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation.

scientific article published on 27 June 2016

Understanding DNA under oxidative stress and sensitization: the role of molecular modeling

scientific article (publication date: 2015)

Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation

scientific article published on 01 October 2011

Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography

scientific article published on 25 June 2018

Wetting the lock and key enthalpically favours polyelectrolyte binding

scientific article published on 08 October 2018

What singles out the G[8-5]C intrastrand DNA cross-link? Mechanistic and structural insights from quantum mechanics/molecular mechanics simulations.

scientific article published on 2 January 2013

List of works by Elise Dumont

A Halogen-Bond Donor Catalyst for Templated Macrocyclization

A multidimensional approach to the analysis of chemical shift titration experiments in the frame of a multiple reaction scheme

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl radical: a DFT-D screening

Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein

Are Dinucleoside Monophosphates Relevant Models for the Study of DNA Intrastrand Cross-Link Lesions? The Example of G[8–5m]T

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

Confinement of molecular liquids: consequences on thermodynamic, static and dynamical properties of benzene and toluene

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

DNA Photosensitization by an “Insider”: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside

Diastereoselective Synthesis of a Dyn[3]arene with Distinct Binding Behaviors toward Linear Biogenic Polyamines.

Dynamic Molecular Metamorphism Involving Palladium-Assisted Dimerization of π-Cation Radicals

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

Editorial: Radiation-induced and oxidative DNA damages

Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers

Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding

Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back

Exploration of the supramolecular interactions involving tris-dipicolinate lanthanide complexes in protein crystals by a combined biostructural, computational and NMR study

FTIR and ab Initio Study of the 1/1 Complex between Water and Carbon Dioxide in Solid Nitrogen

Factors governing electron capture by small disulfide loops in two-cysteine peptides

Free energy profiles for two ubiquitous damaging agents: methylation and hydroxylation of guanine in B-DNA.

Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions

Grafting of Secondary Diolamides onto [P2 W15 V3 O62 ](9-) Generates Hybrid Heteropoly Acids.

Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process.

Impact of DNA environment on the intrastrand cross-link lesions: hydrogen atom release as the last step of formation of G[8-5m]T.

Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections

Insights into intrastrand cross-link lesions of DNA from QM/MM molecular dynamics simulations

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

Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug

Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics

Intracule functional models: I. Angle-corrected correlation kernels

Molecular Dynamics Approach for Capturing Calixarene-Protein Interactions: The Case of Cytochrome C

Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity.

Neutron and X-ray Diffraction Studies and DFT Calculations of Asymmetric Bis(silyl) Niobocene Hydrides

Optical properties of prodigiosin and obatoclax: action spectroscopy and theoretical calculations

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

Probing interaction of a trilysine peptide with DNA underlying formation of guanine-lysine cross-links: insights from molecular dynamics

Probing the reactivity of singlet oxygen with purines

Radical-induced purine lesion formation is dependent on DNA helical topology.

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity.

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix.

Spectral lineshapes in nonlinear electronic spectroscopy

Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory

Structure, dynamics, and interactions of a C4'-oxidized abasic site in DNA: a concomitant strand scission reverses affinities

Superior performance of range-separated hybrid functionals for describing σ* ← σ UV-vis signatures of three-electron two-center anions.

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations

Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation.

Understanding DNA under oxidative stress and sensitization: the role of molecular modeling

Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation

Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography

Wetting the lock and key enthalpically favours polyelectrolyte binding

What singles out the G[8-5]C intrastrand DNA cross-link? Mechanistic and structural insights from quantum mechanics/molecular mechanics simulations.