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		Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects Guillaume Stirnemann , Elise Duboué-Dijon , Damien Laage Journal of Physical Chemistry B, 2017, 121 (49), pp.11189-11197. ⟨10.1021/acs.jpcb.7b09989⟩ Article dans une revue hal-01682245v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Origins of the non-exponential reorientation dynamics of nanoconfined water Aoife Fogarty , Elise Duboué-Dijon , Damien Laage , Ward Thompson Journal of Chemical Physics, 2014, 141 (18), pp.18C523. ⟨10.1063/1.4896983⟩ Article dans une revue hal-02105305v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Interplay between a biomolecule and its environment : from hydration dynamics to enzyme catalysis Elise Duboué-Dijon Catalysis. Université Pierre et Marie Curie - Paris VI, 2015. English. ⟨NNT : 2015PA066314⟩ Thèse tel-01591491v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations Elise Duboue-Dijon , Pauline Delcroix , Hector Martinez-Seara , Jana Hladílková , Pavel Coufal , et al. Journal of Physical Chemistry B, 2018, 122 (21), pp.5640-5648. ⟨10.1021/acs.jpcb.7b12097⟩ Article dans une revue hal-02309470v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization Elise Duboue-Dijon , M. Javanainen , P. Delcroix , P. Jungwirth , H. Martinez-Seara Journal of Chemical Physics, 2020, 153 (5), pp.050901. ⟨10.1063/5.0017775⟩ Article dans une revue hal-02916334v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics Phil Mason , Tomáš Martinek , Balázs Fábián , Mario Vazdar , Pavel Jungwirth , et al. Physical Chemistry Chemical Physics, In press, ⟨10.1039/D3CP05449G⟩ Article dans une revue hal-04381431v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry Elise Duboué-Dijon , Jérôme Hénin Journal of Chemical Physics, 2021, 154 (20), pp.204101. ⟨10.1063/5.0046853⟩ Article dans une revue hal-03234443v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering Tomas Martinek , Elise Duboué-Dijon , Štěpán Timr , Philip E Mason , Katarina Baxová , et al. Journal of Chemical Physics, 2018, 148 (22), pp.222813. ⟨10.1063/1.5006779⟩ Article dans une revue hal-02104559v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Comparative study of hydration shell dynamics around a hyperactive antifreeze protein and around ubiquitin Elise Duboué-Dijon , Damien Laage Journal of Chemical Physics, 2014, 141 (22), pp.22D529. ⟨10.1063/1.4902822⟩ Article dans une revue hal-02105306v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent Elise Duboue-Dijon , Eva Pluhařová , Dominik Domin , Kakali Sen , Aoife C. Fogarty , et al. Journal of Physical Chemistry B, 2017, ⟨10.1021/acs.jpcb.7b03102⟩ Article dans une revue hal-01558260v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study Kryštof Březina , Elise Duboue-Dijon , Vladimír Palivec , Jiří Jiráček , Tomáš Křížek , et al. Journal of Physical Chemistry B, 2018, 122 (44), pp.10069-10076. ⟨10.1021/acs.jpcb.8b06557⟩ Article dans une revue hal-02309468v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A consistent picture of phosphate-divalent cation binding from models with implicit and explicit electronic polarization Julie Puyo-Fourtine , Marie Juillé , Jérôme Hénin , Carine Clavaguéra , Elise Duboué-Dijon Journal of Physical Chemistry B, 2022, 126 (22), pp.4022-4034. ⟨10.1021/acs.jpcb.2c01158⟩ Article dans une revue hal-03677547v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations Elise Duboué-Dijon , Philip E Mason , Henry Fischer , Pavel Jungwirth Journal of Chemical Physics, 2017, 146 (18), pp.185102. ⟨10.1063/1.4982937⟩ Article dans une revue hal-02104534v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Hydration and Ion Pairing in Aqueous Mg 2+ and Zn 2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations Elise Duboué-Dijon , Philip E Mason , Henry Fischer , Pavel Jungwirth Journal of Physical Chemistry B, 2017, 122 (13), pp.3296-3306. ⟨10.1021/acs.jpcb.7b09612⟩ Article dans une revue hal-02104585v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Les IChO, de retour en France ! Erwan Beauvineau , Didier Bourissou , Elise Duboue-Dijon , Ludivine Garcia , Clément Guibert , et al. L'Actualité Chimique, 2020, 450, pp.40-43 Article dans une revue hal-02965825v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration Elise Duboué-Dijon , Aoife Fogarty , Damien Laage Journal of Physical Chemistry B, 2014, 118 (6), pp.1574-1583. ⟨10.1021/jp408603n⟩ Article dans une revue hal-02105304v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular Origin of Distinct Hydration Dynamics in Double Helical DNA and RNA Sequences Elisa Frezza , Damien Laage , Elise Duboué-Dijon Journal of Physical Chemistry Letters, 2024, pp.4351-4358. ⟨10.1021/acs.jpclett.4c00629⟩ Article dans une revue hal-04548404v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Biomolecular hydration dynamics: a jump model perspective Aoife C Fogarty , Elise Duboué-Dijon , Fabio Sterpone , James T. Hynes , Damien Laage Chemical Society Reviews, 2013, 42 (13), ⟨10.1039/C3CS60091B⟩ Article dans une revue hal-01774658v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy Denilson Mendes de Oliveira , Samual R Zukowski , Vladimir Palivec , Jérôme Hénin , Hector Martinez-Seara , et al. Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP02987D⟩ Article dans une revue hal-02964203v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics Philip E Mason , Pavel Jungwirth , Elise Duboue-Dijon Journal of Physical Chemistry Letters, 2019, pp.3254-3259. ⟨10.1021/acs.jpclett.9b01309⟩ Article dans une revue hal-02151287v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Characterization of the Local Structure in Liquid Water by Various Order Parameters Elise Duboué-Dijon , Damien Laage Journal of Physical Chemistry B, 2015, 119 (26), pp.8406-8418. ⟨10.1021/acs.jpcb.5b02936⟩ Article dans une revue hal-02105307v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dynamical Disorder in the DNA Hydration Shell Elise Duboué-Dijon , Aoife Fogarty , James T. Hynes , Damien Laage Journal of the American Chemical Society, 2016, 138 (24), pp.7610-7620. ⟨10.1021/jacs.6b02715⟩ Article dans une revue hal-02105308v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

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

Origins of the non-exponential reorientation dynamics of nanoconfined water

Interplay between a biomolecule and its environment : from hydration dynamics to enzyme catalysis

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

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

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

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

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

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

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

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

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

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

Hydration and Ion Pairing in Aqueous Mg 2+ and Zn 2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

Les IChO, de retour en France !

Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration

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

Biomolecular hydration dynamics: a jump model perspective

Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy

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

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

Dynamical Disorder in the DNA Hydration Shell