Jean-Yves LE QUESTEL

Professeur des Universités, Nantes Université
85
Documents
Affiliation actuelle
  • Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM)

Publications

Publications

The Conformational Electrostatic Potential as Predictor for the Influence of Fluorination on Alcohol Hydrogen Bonding: Identification of a CF 2 H‐Mediated Cooperative Effect

Zhong Wang , Guillaume Compain , Mrinal Naskar , Anaïs Goupille , Lewis Mtashobya et al.
ChemistryEurope, 2025, ⟨10.1002/ceur.202500203⟩
Article dans une revue hal-05368197 v1
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Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids

Zakaria Bouchouireb , Damien Olivier-Jimenez , Titouan Jaunet-Lahary , Steeve H Thany , Jean-Yves Le Questel
Ecotoxicology and Environmental Safety, 2024, 281, pp.116582. ⟨10.1016/j.ecoenv.2024.116582⟩
Article dans une revue hal-04824048 v1
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Conformations and Physicochemical Properties of Biological Ligands in Various Environments

Jean-Yves Le Questel
International Journal of Molecular Sciences, 2023, 24 (11), pp.9630. ⟨10.3390/ijms24119630⟩
Article dans une revue hal-04897356 v1

Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone

Zakaria Bouchouireb , Steeve Thany , Jean‐yves Le Questel
Journal of Computational Chemistry, 2023, 45 (7), pp.377-391. ⟨10.1002/jcc.27245⟩
Article dans une revue hal-04836765 v1
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Hydrogen-bond acidity of silanols : a combined experimental and theoretical study

J. Graton , F. Besseau , A. Goupille , J.-Y. Le Questel
Journal of Molecular Structure, 2022, 1266, pp.133505. ⟨10.1016/j.molstruc.2022.133505⟩
Article dans une revue hal-04948454 v1

The pKBHX Hydrogen-Bond Basicity Scale: From Molecules to Anions

Nicolas Galland , Christian Laurence , Jean-Yves Le Questel
Journal of Organic Chemistry, 2022, 87 (11), pp.7264-7273. ⟨10.1021/acs.joc.2c00469⟩
Article dans une revue hal-04953508 v1
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Identification of a Gain-of-Function LIPC Variant as a Novel Cause of Familial Combined Hypocholesterolemia

Wieneke Dijk , Mathilde Di-Filippo Charcosset , Sander Kooijman , Robin Van Eenige , Antoine Rimbert et al.
Circulation, 2022, 146 (10), pp.724-739. ⟨10.1161/circulationaha.121.057978⟩
Article dans une revue inserm-03831077 v1

Conformation and structural features of diuron and irgarol: insights from quantum chemistry calculations

Zakaria Bouchouireb , Rossana Sussarellu , Sabine Stachowski-Haberkorn , Jérôme Graton , Jean-Yves Le Questel
Computational and Theoretical Chemistry, 2022, 1216, 113844 (10p.). ⟨10.1016/j.comptc.2022.113844⟩
Article dans une revue hal-04203862 v1
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Mode of Action of Neonicotinoid Insecticides Imidacloprid and Thiacloprid to the Cockroach Pameα7 Nicotinic Acetylcholine Receptor

Alison Cartereau , Emiliane Taillebois , Jean-Yves Le Questel , Steeve H. Thany
International Journal of Molecular Sciences, 2021, 22 (18), pp.9880. ⟨10.3390/ijms22189880⟩
Article dans une revue hal-05137474 v1
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An expanded halogen bonding scale using astatine

Lu Liu , Seyfeddine Rahali , Rémi Maurice , Cecilia Gomez Pech , Gilles F Montavon et al.
Chemical Science, 2021, 12 (32), pp.10855-10861. ⟨10.1039/d1sc02133h⟩
Article dans une revue hal-03312159 v1
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Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding

Serigne Sarr , Julien Pilmé , Gilles F Montavon , Jean-Yves Le Questel , Nicolas Galland
Molecules, 2021, 26 (15), pp.4568. ⟨10.3390/molecules26154568⟩
Article dans une revue hal-03346537 v1

Questioning the Affinity of Electrophilic Astatine for Sulfur-containing Compounds: Unexpected Bindings Revealed

Fadel Bassal , Julie Champion , Sylvain Pardoue , Mahamadou Seydou , Andrea Sabatié-Gogova et al.
Inorganic Chemistry, 2020, 59 (19), pp.13923-13932. ⟨10.1021/acs.inorgchem.0c01553⟩
Article dans une revue hal-03095946 v1
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Lipophilicity trends upon fluorination of isopropyl, cyclopropyl and 3-oxetanyl groups

Benjamin Jeffries , Zhong Wang , Robert Troup , Anaïs Goupille , Jy. Le Questel et al.
Beilstein Journal of Organic Chemistry, 2020, 16, pp.2141-2150. ⟨10.3762/bjoc.16.182⟩
Article dans une revue hal-03416670 v1
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Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs

Benjamin Jeffries , Zhong Wang , Hannah Felstead , Jy. Le Questel , James Scott et al.
Journal of Medicinal Chemistry, 2020, 63 (3), pp.1002-1031. ⟨10.1021/acs.jmedchem.9b01172⟩
Article dans une revue hal-03416697 v1

Characterization of Steroids through Collision Cross Sections: Contribution of Quantum Chemistry Calculations

Jérôme Graton , Maykel Hernández-Mesa , Samuel Normand , Gaud Dervilly , Jean-Yves Le Questel et al.
Analytical Chemistry, 2020, 92 (8), pp.6034-6042. ⟨10.1021/acs.analchem.0c00357⟩
Article dans une revue hal-03185198 v1

Synergic effect of a quinuclidine benzamide complexed with borane, the LMA10233, in combination with seven pesticides

Emiliane Taillebois , Alison Cartereau , Jérôme Graton , Jean-Yves Le Questel , Jacques Lebreton et al.
Pesticide Biochemistry and Physiology, 2020, 168, pp.104633. ⟨10.1016/j.pestbp.2020.104633⟩
Article dans une revue hal-03027878 v1
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Cloning and Expression of Cockroach α7 Nicotinic Acetylcholine Receptor Subunit

Alison Cartereau , Emiliane Taillebois , Balaji Selvam , Carine Martin , Jérôme Graton et al.
Frontiers in Physiology, 2020, 11, pp.418. ⟨10.3389/fphys.2020.00418⟩
Article dans une revue hal-03329825 v1
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Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose

Lucas Quiquempoix , Zhong Wang , Jérôme Graton , Peter G. Latchem , Mark Light et al.
Journal of Organic Chemistry, 2019, 84 (9), pp.5899-5906. ⟨10.1021/acs.joc.9b00310⟩
Article dans une revue hal-02419527 v1
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IL-15Rα membrane-anchorage either in cis or in trans is required for stabilization of IL-15 and optimal signaling

Agnès Quéméner , Sébastien Morisseau , Rui P Sousa , Kilian Trillet , Mike Maillasson et al.
Journal of Cell Science, 2019, Epub ahead of print. ⟨10.1242/jcs.236802⟩
Article dans une revue inserm-02345095 v1
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3,4-Dideoxy-3,3,4,4-tetrafluoro- and 4-OH epimeric 3-deoxy-3,3-difluoro-α-GalCer analogues: Synthesis and biological evaluation on human iNKT cells stimulation

Samuel Golten , Allan Patinec , Katy Akoumany , Jézabel Rocher , Jérôme Graton et al.
European Journal of Medicinal Chemistry, 2019, 178, pp.195-213. ⟨10.1016/j.ejmech.2019.05.069⟩
Article dans une revue hal-03086847 v1
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Mode of action of sulfoxaflor on α-bungarotoxin-insensitive nAChR1 and nAChR2 subtypes: Inhibitory effect of imidacloprid

Jean-Noel Houchat , Basile Moambi Dissanamossi , Elodie Landagaray , Monique Mathé-Allainmat , Alison Cartereau et al.
NeuroToxicology, 2019, 74, pp.132-138. ⟨10.1016/j.neuro.2019.06.003⟩
Article dans une revue hal-02620766 v1
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Di- and heptavalent nicotinic analogues to interfere with alpha 7 nicotinic acetylcholine receptors

Yoan Brissonnet , Rómulo Aráoz , Rui Sousa , Lucie Percevault , Sami Brument et al.
Bioorganic and Medicinal Chemistry, 2019, 27 (5), pp.700-707. ⟨10.1016/j.bmc.2019.01.013⟩
Article dans une revue hal-02140859 v1
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Mechanistic and Structural Insights on the IL-15 System through Molecular Dynamics Simulations

Rui P Sousa , Adèle Laurent , Agnès Quéméner , Erwan Mortier , Jean-Yves Le Questel
Molecules, 2019, 24 (18), pp.3261. ⟨10.3390/molecules24183261⟩
Article dans une revue inserm-02289307 v1

Binding of Sulfoxaflor to Aplysia californica -AChBP: Computational Insights from Multiscale Approaches

Zakaria Alamiddine , Balaji Selvam , Jérôme Graton , Adèle Laurent , Elodie Landagaray et al.
Journal of Chemical Information and Modeling, 2019, 59 (9), pp.3755-3769. ⟨10.1021/acs.jcim.9b00272⟩
Article dans une revue hal-02314990 v1

Reducing the Lipophilicity of Perfluoroalkyl Groups by CF2-F/CF2-Me or CF3/CH3 Exchange

Benjamin Jeffries , Zhong Wang , Jérôme Graton , Simon D. Holland , Thomasin Brind et al.
Journal of Medicinal Chemistry, 2018, 61 (23), pp.10602-10618. ⟨10.1021/acs.jmedchem.8b01222⟩
Article dans une revue hal-02140875 v1
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Permethrin enhances the agonist activity of dinotefuran on insect cholinergic synaptic transmission and isolated neurons

Alison Cartereau , Jean-Noel Houchat , Safa Mannai , Marie Varloud , Hamadi Karembe et al.
Neurotoxicology, 2018, 67 (7), pp.206-214. ⟨10.1016/j.neuro.2018.06.003⟩
Article dans une revue hal-02140937 v1
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Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects

Nicolas Galland , Gilles F Montavon , Jean-Yves Le Questel , Jérôme Graton
New Journal of Chemistry, 2018, 42 (13), pp.10510-10517. ⟨10.1039/C8NJ00484F⟩
Article dans une revue hal-02004380 v1

Conformations and Binding Properties of Thiametoxam and Clothianidin Neonicotinoid Insecticides to Nicotinic Acetylcholine Receptors: The Contribution of sigma-Hole Interactions

Zakaria Alamiddine , Steeve Thany , Jérôme Graton , Jean-Yves Le Questel
ChemPhysChem, 2018, 19 (22), pp.3069-3083. ⟨10.1002/cphc.201800656⟩
Article dans une revue hal-02140877 v1
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Spin–orbit coupling as a probe to decipher halogen bonding

Jérôme Graton , Seyfeddine Rahali , Jean-Yves Le Questel , Gilles F Montavon , Julien Pilmé et al.
Physical Chemistry Chemical Physics, 2018, 20 (47), pp.29616-29624. ⟨10.1039/C8CP05690K⟩
Article dans une revue hal-02004385 v1

Sulfoximine derivative, sulfoxaflor, activates imidacloprid-sensitive nicotinic acetylcholine receptors on insect neurosecretory cells

Basile Moambi , Jean-Noel Houchat , Alison Cartereau , Monique Mathé-Allainmat , Jacques Lebreton et al.
Abstracts of Papers of the American Chemical Society, 2018, 256
Article dans une revue hal-02140930 v1

Influence of Alcohol beta-Fluorination on Hydrogen-Bond Acidity of Conformationally Flexible Substrates

Jérôme Graton , Guillaume Compain , François Besseau , Elena Bogdan , Joseph M. Watts et al.
Chemistry - A European Journal, 2017, 23 (12), pp.2811-2819. ⟨10.1002/chem.201604940⟩
Article dans une revue hal-02141307 v1
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A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives

Lucas Quiquempoix , Elena Bogdan , Neil J. Wells , Jy. Le Questel , Jérôme Graton et al.
Molecules, 2017, 22 (4), ⟨10.3390/molecules22040518⟩
Article dans une revue hal-02141297 v1

New insights on the structural and molecular recognition properties of insecticides through computational chemistry: The challenging case of sulfoxaflor

Jean-Yves Le Questel , Zakaria Alamiddine , Jérôme Graton
Abstracts of Papers of the American Chemical Society, 2016, 252
Article dans une revue hal-02141353 v1
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alpha-Fluoro-o-cresols: The Key Role of Intramolecular Hydrogen Bonding in Conformational Preference and Hydrogen-Bond Acidity

Elena Bogdan , Alexis Quarre De Verneuil , Francois Besseau , Guillaume Compain , Bruno Linclau et al.
ChemPhysChem, 2016, 17 (17), pp.2702-2709. ⟨10.1002/cphc.201600453⟩
Article dans une revue hal-02141349 v1

Neonicotinoids viewed from a computational chemistry perspective: Conformations, interaction sites and binding to a 3D model of insect nAChR

Jean-Yves Le Questel , Zakaria Alamiddine , Jérôme Graton
Abstracts of Papers of the American Chemical Society, 2016, 252
Article dans une revue hal-02141354 v1

Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study

Paul Popelier , Jérôme Graton , Jean-Yves Le Questel , Peter Maxwell
Journal of Chemical Information and Modeling, 2016, 56 (2), pp.322-334. ⟨10.1021/acs.jcim.5b00574⟩
Article dans une revue hal-02141567 v1

Intramolecular OH center dot center dot center dot Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The gamma-Fluoropropanol Motif

Bruno Linclau , Florent Peron , Elena Bogdan , Neil Wells , Zhong Wang et al.
Chemistry - A European Journal, 2015, 21 (49), pp.17808-17816. ⟨10.1002/chem.201503253⟩
Article dans une revue hal-02141598 v1

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

Marta Glavatskikh , Timur Madzhidov , Vitaly Solovyev , Gilles Marcou , Dragos Horvath et al.
Molecular Informatics, 2015, 35 (2), pp.70-80. ⟨10.1002/minf.201500116⟩
Article dans une revue istex hal-03151665 v1

Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee alpha 6 nicotinic acetylcholine receptor: Insights from computational studies

Balaji Selvam , Jérôme Graton , Adele D. Laurent , Zakaria Alamiddine , Monique Mathé-Allainmat et al.
Journal of Molecular Graphics and Modelling, 2015, 55, pp.1-12. ⟨10.1016/j.jmgm.2014.10.018⟩
Article dans une revue istex hal-01389003 v1

Molecular features and toxicological properties of four common pesticides, acetamiprid, deltamethrin, chlorpyriphos and fipronil

Emiliane Taillebois , Zakaria Alamiddine , Christine Brazier , Jérôme Graton , Adele D. Laurent et al.
Bioorganic and Medicinal Chemistry, 2015, 23 (7), pp.1540-1550. ⟨10.1016/j.bmc.2015.02.006⟩
Article dans une revue hal-01389010 v1
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Similar Comparative Low and High Doses of Deltamethrin and Acetamiprid Differently Impair the Retrieval of the Proboscis Extension Reflex in the Forager Honey Bee (Apis mellifera)

Steeve Hervé Thany , Céline Bourdin , Jérôme Graton , Adèle Laurent , Monique Mathé-Allainmat et al.
Insects, 2015, 6 (4), pp.805-814. ⟨10.3390/insects6040805⟩
Article dans une revue hal-01392622 v1

Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation

Zakaria Alamiddine , Balaji Selvam , Jose P. Ceron-Carrasco , Monique Mathé-Allainmat , Jacques Lebreton et al.
Journal of Computer-Aided Molecular Design, 2015, 29 (12), pp.1151-1167. ⟨10.1007/s10822-015-9884-x⟩
Article dans une revue hal-01389009 v1

Dissymmetric Molecular Tweezers in Host–Guest Complexes: Internal or External Complexation?

Titouan Jaunet-Lahary , Denis Jacquemin , Béatrice Legouin , Jean-Yves Le Questel , Jean-François Cupif et al.
Journal of Physical Chemistry C, 2015, 119 (7), pp.3771-3779. ⟨10.1021/jp511418d⟩
Article dans une revue hal-01116154 v1

Effect of fluorine introduction on hydrogen bond donating capacity of alcohols

Guillaume Compain , Zhong Wang , Lewis A. Mtashobya , Jérôme Graton , Jean-Yves Le Questel et al.
Abstracts of Papers of the American Chemical Society, 2014, 248
Article dans une revue hal-02142163 v1

Insights into a highly conserved network of hydrogen bonds in the agonist binding site of nicotinic acetylcholine receptors: A structural and theoretical study

Alexandre Atkinson , Jérôme Graton , Jean-Yves Le Questel
Proteins - Structure, Function and Bioinformatics, 2014, 82 (10), pp.2303-2317. ⟨10.1002/prot.24589⟩
Article dans une revue istex hal-02142158 v1

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules

Fiorella Ruggiu , Vitaly Solovyev , Gilles Marcou , Dragos Horvath , Jérôme Graton et al.
Molecular Informatics, 2014, 33 (6-7), pp.477-487. ⟨10.1002/minf.201400032⟩
Article dans une revue istex hal-03150657 v1

Observation on how intramolecular hydrogen bonding of alcohol with fluorine affects its intermolecular hydrogen bonding with acceptors

Guillaume Compain , Zhong Wang , Lewis Atugonza Mtashobya , Jérôme Graton , Jean-Yves Le Questel et al.
Abstracts of Papers of the American Chemical Society, 2014, 248
Article dans une revue hal-02142255 v1

Fluorescent carboxylic and phosphonic acids: comparative photophysics from solution to organic nanoparticles

Adrien Faucon , Romaric Lenk , Julie Hemez , Eric Gautron , Denis Jacquemin et al.
Physical Chemistry Chemical Physics, 2013, 15 (30), pp.12748. ⟨10.1039/c3cp51369f⟩
Article dans une revue hal-00972598 v1

New Insights on the Molecular Recognition of Imidacloprid with Aplysia californica AChBP: A Computational Study

Jose P. Ceron-Carrasco , Denis Jacquemin , Jerôme Graton , Steeve Thany , Jean-Yves Le Questel
Journal of Physical Chemistry B, 2013, 117 (15), pp.3944-3953. ⟨10.1021/jp310242n⟩
Article dans une revue hal-02648266 v1

Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations

Jérôme Graton , Francois Besseau , Anne-Marie Brossard , Eloise Charpentier , Arnaud Deroche et al.
Journal of Physical Chemistry A, 2013, 117 (49), pp.13184-13193. ⟨10.1021/jp410027h⟩
Article dans une revue hal-02142384 v1

Pretreatment of the cockroach cercal afferent/giant interneuron synapses with nicotinoids and neonicotinoids differently affects acetylcholine and nicotine-induced ganglionic depolarizations

Benzidane Yassine , Xavier Leray , Charlotte Falaise , Sophie Quinchard , José Pedro Ceron-Carrasco et al.
Invertebrate Neuroscience, 2013, 13 (2), pp.91-97. ⟨10.1007/s10158-013-0151-3⟩
Article dans une revue istex hal-02268785 v1

A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules

Jérôme Graton , Jean-Yves Le Questel , Béatrice Legouin , Philippe Uriac , Pierre van de Weghe et al.
Chemical Physics Letters, 2012, 522, pp.11-16. ⟨10.1016/J.CPLETT.2011.11.076⟩
Article dans une revue istex hal-00841527 v1

Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry

Nicolas Galland , Soleymane Kone , Jean-Yves Le Questel
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2012, 26 (10), pp.1111-1126. ⟨10.1007/s10822-012-9602-x⟩
Article dans une revue istex hal-02142683 v1

An Unexpected and Significantly Lower Hydrogen-Bond-Donating Capacity of Fluorohydrins Compared to Nonfluorinated Alcohols

Jérôme Graton , Zhong Wang , Anne-Marie Brossard , Daniela Goncalves Monteiro , Jean-Yves Le Questel et al.
Angewandte Chemie International Edition, 2012, 51 (25), pp.6176-6180. ⟨10.1002/anie.201202059⟩
Article dans une revue hal-02142712 v1

Study of N1-alkylation of indoles from the reaction of 2(or 3)-aminoindole-3-(or 2)carbonitriles with DMF-dialkylacetals

Yvonnick Loidreau , Sigismund Melissen , Vincent Levacher , Cédric Logé , Jérôme Graton et al.
Organic & Biomolecular Chemistry, 2012, 10 (25), pp.4916-4925. ⟨10.1039/c2ob25747e⟩
Article dans une revue hal-00997070 v1

Molecular Tweezers in Host-Guest Complexes: A Computational Study through a DFT-D Approach

Jérôme Graton , Béatrice Legouin , François Besseau , Philippe Uriac , Jean-Yves Le Questel et al.
Journal of Physical Chemistry C, 2012, 116 (43), pp.23067-23074. ⟨10.1021/jp307188q⟩
Article dans une revue hal-00841791 v1

3-Fluoro- and 3,3-Difluoro-3,4-dideoxy-KRN7000 Analogues as New Potent Immunostimulator Agents: Total Synthesis and Biological Evaluation in Human Invariant Natural Killer T Cells and Mice

Julie Hunault , Mette Diswall , Jean-Cédric Frison , Virginie Blot , Jézabel Rocher et al.
Journal of Medicinal Chemistry, 2012, 55 (3), pp.1227-1241. ⟨10.1021/jm201368m⟩
Article dans une revue hal-00700075 v1

Structural Features and Hydrogen-Bond Properties of Galanthamine and Codeine: An Experimental and Theoretical Study

Alexandre P. Atkinson , Evelyne Baguet , Nicolas Galland , Jean-Yves Le Questel , Aurélien Planchat et al.
Chemistry - A European Journal, 2011, 17 (41), pp.11637-11649. ⟨10.1002/chem.201100475⟩
Article dans une revue istex hal-02143156 v1

New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides

Jean-Yves Le Questel , Jérôme Graton , Jose P. Ceron-Carrasco , Denis Jacquemin , Aurelien Planchat et al.
Bioorganic and Medicinal Chemistry, 2011, 19 (24), pp.7623-7634. ⟨10.1016/j.bmc.2011.10.019⟩
Article dans une revue istex hal-02143148 v1

Structural features and protonation site of epibatidine in the gas phase: an investigation through infrared multiphoton dissociation spectroscopy and computational chemistry

A.P. Atkinson , A. Planchat , Jérôme Graton , Eric Renault , Gilles Grégoire et al.
Physical Chemistry Chemical Physics, 2011, 13 (6), pp.2272-2277. ⟨10.1039/c0cp01605e⟩
Article dans une revue hal-00640011 v1

Theoretical Study of the Structures and Hydrogen-Bond Properties of New Alternated Heterocyclic Compounds

Alexandra Tabatchnik , Virginie Blot , Muriel Pipelier , Didier Dubreuil , Renault Eric et al.
Journal of Physical Chemistry A, 2010, 114 (22), pp.6413-6422. ⟨10.1021/jp101394t⟩
Article dans une revue hal-02143498 v1

An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon pi Bases, Oxygen Bases, and Miscellaneous Second-Row, Third-Row, and Fourth-Row Bases and a Survey of the 4-Fluorophenol Affinity Scale

Christian Laurence , Jérôme Graton , Michel Berthelot , Francois Besseau , Jean-Yves Le Questel et al.
Journal of Organic Chemistry, 2010, 75 (12), pp.4105-4123. ⟨10.1021/jo100461z⟩
Article dans une revue hal-02143496 v1

Electrochemical synthesis and characterisation of alternating tripyridyl-dipyrrole molecular strands with multiple nitrogen-based donor-acceptor binding sites.

Alexandra Tabatchnik-Rebillon , Christophe Aubé , Hicham Bakkali , Thierry Delaunay , Gabriel Thia Manh et al.
Chemistry - A European Journal, 2010, 16 (39), pp.11876-89. ⟨10.1002/chem.201000859⟩
Article dans une revue istex hal-00742561 v1

Hydrogen-Bond Accepting Strength of Five-Membered N-Heterocycles: The Case of Substituted Phenylpyrrolines and Myosmines

Virginie Arnaud , Michel Berthelot , Francois-Xavier Felpin , Jacques Lebreton , Jean-Yves Le Questel et al.
European Journal of Organic Chemistry, 2009, 29, pp.4939-4948. ⟨10.1002/ejoc.200900569⟩
Article dans une revue istex hal-02143935 v1

The pK(BHX) Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Christian Laurence , Ken A. Brameld , Jérôme Graton , Jean-Yves Le Questel , Renault Eric
Journal of Medicinal Chemistry, 2009, 52 (14), pp.4073-4086. ⟨10.1021/jm801331y⟩
Article dans une revue hal-02143938 v1

Hydrogen-bond interactions of nicotine and acetylcholine salts: A combined crystallographic, spectroscopic, thermodynamic and theoretical study

V. Arnaud , M. Berthelot , M. Evain , J. Graton , J. Y. Le Questel
Chemistry - A European Journal, 2007, 13 (5), pp.1499-1510
Article dans une revue hal-00320935 v1

The exceptional hydrogen-bond properties of neutral and protonated lobeline

A. Locati , M. Berthelot , Michel Evain , J. Lebreton , J.Y. Le Questel et al.
Journal of Physical Chemistry A, 2007, 111 (28), pp.6397-6405. ⟨10.1021/jp071632b⟩
Article dans une revue istex hal-00383761 v1

Hydrogen-bond interactions of nicotine and acetylcholine salts: A combined crystallographic, spectroscopic, thermodynamic and theoretical study

V. Arnaud , M. Berthelot , Michel Evain , J. Graton , J.Y. Le Questel
Chemistry - A European Journal, 2007, 13 (5), pp.1499. ⟨10.1002/chem.200600808⟩
Article dans une revue istex hal-00379939 v1

Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation

S. Kone , N. Galland , J. Graton , Bertrand Illien , C. Laurence et al.
Chemical Physics, 2006, 328(1-3), pp.307-317. ⟨10.1016/j.chemphys.2006.07.024⟩
Article dans une revue istex hal-00112118 v1

Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation

S. Kone , N. Galland , J. Graton , Bertrand Illien , C. Laurence et al.
Chemical Physics, 2006, 328, pp.307-317
Article dans une revue hal-00320910 v1

The crystal and molecular structures of 4-cyanophenyl 1,5-dithio-beta-D-xylopyranoside S-5 oxide and 4-ethyl-2-oxo-2H-1-benzopyran-7-yl 5-thio-beta-D-xylopyranoside S-5 oxide

J.Y. Le Questel , N. Mouhous-Riou , B. Boubia , V. Barberousse , Sarah Perez
Carbohydrate Research, 1997, 302, pp.53-66
Article dans une revue hal-02685511 v1

The crystal and molecular structures of 4-cyanophenyl 1,5-dithio-β-D-xylopyranoside S-5 oxide and 4-ethyl-2-oxo-2H-1-benzopyran-7-yl 5-thio-β-D-xylopyranoside S-5 oxide

J.Y. Le Questel , N. Mouhous-Riou , B. Boubia , S. Samreth , V. Barberousse et al.
Carbohydrate Research, 1997, pp.53-66
Article dans une revue hal-00309883 v1
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Molecular structure of (4(4-cyanobenzoyl) phenyl) 1,5-dithio-beta-D-xylopyranoside (naroparcil) in the solid state and in solution : an investigation by X-ray crystallography, molecular mechanics calculations, and NMR spectroscopy

J.Y. Le Questel , N. Mouhous-Riou , Sarah Perez
Carbohydrate Research, 1996, 284, pp.35-49
Article dans une revue hal-02694819 v1

The crystal and molecular structure of 4-cyanophenyl 5-thio-beta-D-xylopyranoside

J.Y. Le Questel , N. Mouhous-Riou , Sarah Perez
Carbohydrate Research, 1995, 268, pp.127-133
Article dans une revue hal-02705757 v1

Computer modelling of sulfated carbohydrates : applications to carrageenans

J.Y. Le Questel , Sylvain Cros , W. Mackie , Sarah Perez
International Journal of Biological Macromolecules, 1995, 17 (3-4), pp.161-175
Article dans une revue hal-02706139 v1

The crystal and molecular structure of 4-cyanophenyl beta-D-xylopyranosides

J.Y. Le Questel , N. Mouhous-Riou , Sarah Perez
Carbohydrate Research, 1994, 265 (2), pp.291-298
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Caractérisation de la toxicité des insecticides néonicotinoïdes à l’échelle microscopique : que peut-on apprendre de la modélisation moléculaire ?

Rémi Gojard , Zakaria Bouchouireb , Nicolas Galland , Jy. Le Questel
Journées Scientifiques 2025 de Nantes Université, May 2025, Nantes, France
Communication dans un congrès hal-05361614 v1

Impact of halogen bonding on stability of astatine-211 labelled compounds

Samuel Danladi Mador , Thibault Yssartier , François Guérard , Jy. Le Questel , Gilles F Montavon et al.
2èmes Journées scientifiques du GDR Sigma-Hole, Jun 2025, Orsay, France
Communication dans un congrès hal-05361583 v1

Towards a broad understanding of PCA homologue groups response factors via the study of the LC-ESI-HRMS and GC-ECNI-HRMS couplings and Density Functional Theory calculations (DFT).

Cherine Amoura , Ronan Cariou , Bruno Le Bizec , Jy. Le Questel , Emmanuelle Bichon
Dioxin 2023 43rd International Symposium on Halogenated Persistent Organic Pollutants, Sep 2023, Maastricht (Pays-Bas), Netherlands
Communication dans un congrès hal-05369232 v1

Liaison halogène impliquant l’astate : échelle expérimentale de basicité et caractérisation théorique

Gilles F Montavon , Jy. Le Questel , Nicolas Galland
Journée scientifique autour de l'étude de liaisons non-covalentes impliquant un sigma-hole, Mar 2023, Strasbourg, France
Communication dans un congrès hal-05367575 v1

In vivo stability of 211At-radiopharmaceuticals: on the impact of halogen bond formation

Thibault Yssartier , Jy. Le Questel , Gilles F Montavon , Nicolas Galland
Journées Théorie, Modélisation et Simulations (JTMS 2022), Oct 2022, Rennes, France
Communication dans un congrès hal-05367590 v1

CHARMM FFs parameterization for Flupyradifurone: an in-depth dive in the optimization maze!

Zakaria Bouchouireb , Jy. Le Questel
Journée du Pôle Ouest 2022 du Réseau Français de Chimie Théorique, Pôle Ouest du Réseau Français de Chimie Théorique, Nov 2022, Nantes, France
Communication dans un congrès hal-05369124 v1

Halogen bond interactions involving 211At-radiopharmaceuticals: indications of influence on in vivo stability

Thibault Yssartier , Jy. Le Questel , Gilles F Montavon , Nicolas Galland
Journée scientifique du Pôle Ouest du Réseau Français de Chimie Théorique, Nov 2022, Nantes, France
Communication dans un congrès hal-05367592 v1