Personal information

Emails & domains

Verified email domains

Websites & social links

http://www-lbt.ibpc.fr/people/duboue-dijon

Countries

France

Activities

Collapse all

Employment (3)

Laboratoire de Biochimie Théorique: Paris, Île-de-France, FR

2018-10-01 to present | Chargée de recherche CNRS
Employment
Source: Self-asserted source
Elise Duboué-Dijon

Institute of Organic Chemistry and Biochemistry AS CR (IOCB) : Prague, CZ

2016-01-01 to 2018-09-30 | Post-doctoral fellow
Employment
Source: Self-asserted source
Elise Duboué-Dijon

École Normale Supérieure: Paris, FR

2012-01-09 to 2016-12-31 | Ph D student (Chemistry)
Employment
Source: Self-asserted source
Elise Duboué-Dijon

Education and qualifications (3)

Universite Pierre et Marie Curie: Paris, FR

2012-09-01 to 2015-09-14 | Doctorat - PhD (Chemistry)
Education
Source: Self-asserted source
Elise Duboué-Dijon

Ecole Normale Superieure: Paris, FR

2009-01-09 to 2012-08-31 | Normalienne, diplome de l'ENS (Chemistry)
Education
Source: Self-asserted source
Elise Duboué-Dijon

Universite Pierre et Marie Curie: Paris, FR

2010-09-01 to 2012-06-30 | Master de chimie - MSc Chemistry - Physical and theoretical chemistry
Education
Source: Self-asserted source
Elise Duboué-Dijon

Funding (3)

Prix de these

2016-12 to present | Award
Chancellerie des Universités de Paris (Paris, FR)
Source: Self-asserted source
Elise Duboué-Dijon

In vivo effects of ions and neurotransmitters on insulin self-association in secretory granules: Molecular modeling guides the experiment.

2016-01 to 2018-01 | Grant
European Molecular Biology Organization (Heidelberg, DE)
GRANT_NUMBER:

ALTF 952-2015
Source: Self-asserted source
Elise Duboué-Dijon

Interactions between biomolecules and their environment: from hydration dynamics to enzyme catalysis

2015-12 to present | Award
Fondation l'Oréal (Paris, FR)
Source: Self-asserted source
Elise Duboué-Dijon

Works (32)

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

Physical Chemistry Chemical Physics
2025 | Journal article
DOI: 10.1039/D4CP04312J
Contributors: Ngoc Lan Le Nguyen; Ondrej Tichacek; Pavel Jungwirth; Hector Martinez-Seara; Philip E. Mason; Elise Duboué-Dijon
Source: check_circle
Crossref

Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics

Physical Chemistry Chemical Physics
2024 | Journal article
DOI: 10.1039/D3CP05449G
Contributors: Philip E. Mason; Tomas Martinek; Balázs Fábián; Mario Vazdar; Pavel Jungwirth; Ondrej Tichacek; Elise Duboué-Dijon; Hector Martinez-Seara
Source: check_circle
Crossref

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

2024-11-12 | Preprint
DOI: 10.26434/chemrxiv-2024-b804r
Contributors: Ngoc Lan Le Nguyen; Ondrej Tichacek; Pavel Jungwirth; Hector Martinez-Seara; Philip E. Mason; Elise Duboué-Dijon
Source: check_circle
Crossref

Molecular mechanism of rRNA maturation by M5: interplay between conformational flexibility and reactivity

2024-09-23 | Preprint
DOI: 10.26434/chemrxiv-2024-l454b
Contributors: Julie Puyo-Fourtine; Laetitia Kantin; Milorad Andelkovic; Carine Tisné; Elisa Frezza; Inaki Tunon; Elise Duboué-Dijon
Source: check_circle
Crossref

Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme

Journal of Chemical Theory and Computation
2024-07-23 | Journal article
DOI: 10.1021/acs.jctc.4c00294
Contributors: Sélène Forget; Marie Juillé; Elise Duboué-Dijon; Guillaume Stirnemann
Source: check_circle
Crossref

Molecular Origin of Distinct Hydration Dynamics in Double Helical DNA and RNA Sequences

The Journal of Physical Chemistry Letters
2024-04-25 | Journal article
DOI: 10.1021/acs.jpclett.4c00629
Contributors: Elisa Frezza; Damien Laage; Elise Duboué-Dijon
Source: check_circle
Crossref

Molecular origin of distinct hydration dynamics in double helical DNA and RNA sequences

2024-03-29 | Preprint
DOI: 10.26434/chemrxiv-2024-sv55n-v2
Contributors: Elisa Frezza; Damien Laage; Elise Duboué-Dijon
Source: check_circle
Crossref

Molecular origin of distinct hydration dynamics in double helical DNA and RNA sequences

2024-02-28 | Preprint
DOI: 10.26434/chemrxiv-2024-sv55n
Contributors: Elisa Frezza; Damien Laage; Elise Duboué-Dijon
Source: check_circle
Crossref

Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization

The Journal of Physical Chemistry B
2022-06-09 | Journal article
DOI: 10.1021/acs.jpcb.2c01158
Contributors: Julie Puyo-Fourtine; Marie Juillé; Jérôme Hénin; Carine Clavaguéra; Elise Duboué-Dijon
Source: check_circle
Crossref

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

2022-04-27 | Preprint
DOI: 10.26434/chemrxiv-2022-cjqqb-v2
Contributors: Julie Puyo; Marie Juillé; Jérôme Hénin; Carine Clavaguéra; Elise Duboué-Dijon
Source: check_circle
Crossref

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

2022-02-17 | Preprint
DOI: 10.26434/chemrxiv-2022-cjqqb
Contributors: Julie Puyo; Marie Juillé; Jérôme Hénin; Carine Clavaguéra; Elise Duboué-Dijon
Source: check_circle
Crossref

Publisher’s Note: “Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry” [J. Chem. Phys. 154, 204101 (2021)]

The Journal of Chemical Physics
2021-06-14 | Journal article
DOI: 10.1063/5.0057845
Contributors: E. Duboué-Dijon; J. Hénin
Source: check_circle
Crossref

Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry

The Journal of Chemical Physics
2021-05-28 | Journal article
DOI: 10.1063/5.0046853
Contributors: E. Duboué-Dijon; J. Hénin
Source: check_circle
Crossref

Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy

Physical Chemistry Chemical Physics
2020 | Journal article
DOI: 10.1039/D0CP02987D
Contributors: Denilson Mendes de Oliveira; Samual R. Zukowski; Vladimir Palivec; Jérôme Hénin; Hector Martinez-Seara; Dor Ben-Amotz; Pavel Jungwirth; Elise Duboué-Dijon
Source: check_circle
Crossref
grade
Preferred source (of 5)‎

A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization

The Journal of Chemical Physics
2020-08-07 | Journal article
DOI: 10.1063/5.0017775
Contributors: E. Duboué-Dijon; M. Javanainen; P. Delcroix; P. Jungwirth; H. Martinez-Seara
Source: check_circle
Crossref

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

The Journal of Physical Chemistry Letters
2019-06-20 | Journal article
DOI: 10.1021/acs.jpclett.9b01309
Contributors: Philip E. Mason; Pavel Jungwirth; Elise Duboué-Dijon
Source: check_circle
Crossref

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

2019-05-07 | Other
DOI: 10.26434/chemrxiv.8025062.v2
Contributors: Philip E. Mason; Pavel Jungwirth; Elise Duboué-Dijon
Source: check_circle
Crossref

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

2019-04-23 | Other
DOI: 10.26434/chemrxiv.8025062.v1
Contributors: Philip E. Mason; Pavel Jungwirth; Elise Duboué-Dijon
Source: check_circle
Crossref

Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

The Journal of Physical Chemistry B
2018-11-08 | Journal article
DOI: 10.1021/acs.jpcb.8b06557
Contributors: Kryštof Březina; Elise Duboué-Dijon; Vladimír Palivec; Jiří Jiráček; Tomáš Křížek; Cristina M. Viola; Timothy R. Ganderton; Andrzej M. Brzozowski; Pavel Jungwirth
Source: check_circle
Crossref

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

2018-07-11 | Other
DOI: 10.26434/chemrxiv.6797525.v1
Contributors: Kryštof Březina; Elise Duboué-Dijon; Vladimír Palivec; Jiří Jiráček; Tomáš Křížek; Cristina M. Viola; Timothy R. Ganderton; Andrzej M. Brzozowski; Pavel Jungwirth
Source: check_circle
Crossref

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

The Journal of Chemical Physics
2018-06-14 | Journal article
DOI: 10.1063/1.5006779
Contributors: Tomas Martinek; Elise Duboué-Dijon; Štěpán Timr; Philip E. Mason; Katarina Baxová; Henry E. Fischer; Burkhard Schmidt; Eva Pluhařová; Pavel Jungwirth
Source: check_circle
Crossref

Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations

The Journal of Physical Chemistry B
2018-05-31 | Journal article
DOI: 10.1021/acs.jpcb.7b12097
Contributors: Elise Duboué-Dijon; Pauline Delcroix; Hector Martinez-Seara; Jana Hladílková; Pavel Coufal; Tomáš Křížek; Pavel Jungwirth
Source: check_circle
Crossref

Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects

The Journal of Physical Chemistry B
2017-12-14 | Journal article
DOI: 10.1021/acs.jpcb.7b09989
Contributors: Guillaume Stirnemann; Elise Duboué-Dijon; Damien Laage
Source: check_circle
Crossref

Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry B
2017-11 | Journal article
DOI: 10.1021/acs.jpcb.7b09612
Part of ISSN: 1520-6106
Contributors: Elise Duboué-Dijon; Philip E. Mason; Henry E. Fischer; Pavel Jungwirth
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent

The Journal of Physical Chemistry B
2017-07 | Journal article
DOI: 10.1021/acs.jpcb.7b03102
Contributors: Elise Duboué-Dijon; Eva Pluhařová; Dominik Domin; Kakali Sen; Aoife C. Fogarty; Nicolas Chéron; Damien Laage
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations

The Journal of Chemical Physics
2017-05-14 | Journal article
DOI: 10.1063/1.4982937
Contributors: Elise Duboué-Dijon; Philip E. Mason; Henry E. Fischer; Pavel Jungwirth
Source: check_circle
Crossref

Dynamical Disorder in the DNA Hydration Shell

Journal of the American Chemical Society
2016-06 | Journal article
DOI: 10.1021/jacs.6b02715
Contributors: Elise Duboué-Dijon; Aoife C. Fogarty; James T. Hynes; Damien Laage
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Characterization of the Local Structure in Liquid Water by Various Order Parameters

J. Phys. Chem. B
2015-07-02 | Journal article
DOI: 10.1021/acs.jpcb.5b02936
Contributors: Elise Duboué-Dijon; Damien Laage
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin

The Journal of Chemical Physics
2014-12-14 | Journal article
DOI: 10.1063/1.4902822
Contributors: Elise Duboué-Dijon; Damien Laage
Source: check_circle
Crossref

Origins of the non-exponential reorientation dynamics of nanoconfined water

J. Chem. Phys.
2014-11 | Journal article
DOI: 10.1063/1.4896983
Contributors: Aoife C. Fogarty; Elise Duboué-Dijon; Damien Laage; Ward H. Thompson
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration

J. Phys. Chem. B
2014-02 | Journal article
DOI: 10.1021/jp408603n
Contributors: Elise Duboué-Dijon; Aoife C. Fogarty; Damien Laage
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Biomolecular hydration dynamics: a jump model perspective

Chem. Soc. Rev.
2013 | Journal article
DOI: 10.1039/c3cs60091b
Contributors: Aoife C. Fogarty; Elise Duboué-Dijon; Fabio Sterpone; James T. Hynes; Damien Laage
Source: Self-asserted source
Elise Duboué-Dijon via Crossref Metadata Search

Peer review (34 reviews for 10 publications/grants)

Review activity for ACS earth and space chemistry. (1)
Review activity for ACS omega. (1)
Review activity for Angewandte Chemie. (1)
Review activity for Journal of chemical information and modeling. (2)
Review activity for Journal of chemical physics. (5)
Review activity for Journal of chemical theory and computation : (2)
Review activity for Journal of the American Chemical Society. (3)
Review activity for Nature communications (2)
Review activity for The journal of physical chemistry letters. (2)
Review activity for The journal of physical chemistry. (15)
How many people are using ORCID?