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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
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Article dans une revue
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Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids
Zakaria Bouchouireb
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Conformations and Physicochemical Properties of Biological Ligands in Various Environments
Jean-Yves Le Questel
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Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone
Zakaria Bouchouireb
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Hydrogen-bond acidity of silanols : a combined experimental and theoretical study
J. Graton
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The pKBHX Hydrogen-Bond Basicity Scale: From Molecules to Anions
Nicolas Galland
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Article dans une revue
hal-04953508
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Identification of a Gain-of-Function LIPC Variant as a Novel Cause of Familial Combined Hypocholesterolemia
Wieneke Dijk
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Conformation and structural features of diuron and irgarol: insights from quantum chemistry calculations
Zakaria Bouchouireb
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Jérôme Graton
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Article dans une revue
hal-04203862
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Mode of Action of Neonicotinoid Insecticides Imidacloprid and Thiacloprid to the Cockroach Pameα7 Nicotinic Acetylcholine Receptor
Alison Cartereau
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Emiliane Taillebois
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Jean-Yves Le Questel
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Steeve H. Thany
Article dans une revue
hal-05137474
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An expanded halogen bonding scale using astatine
Lu Liu
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Article dans une revue
hal-03312159
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Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding
Serigne Sarr
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Julien Pilmé
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Gilles F Montavon
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Jean-Yves Le Questel
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Nicolas Galland
Article dans une revue
hal-03346537
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Questioning the Affinity of Electrophilic Astatine for Sulfur-containing Compounds: Unexpected Bindings Revealed
Fadel Bassal
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Mahamadou Seydou
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Article dans une revue
hal-03095946
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Lipophilicity trends upon fluorination of isopropyl, cyclopropyl and 3-oxetanyl groups
Benjamin Jeffries
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Robert Troup
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Article dans une revue
hal-03416670
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Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs
Benjamin Jeffries
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Zhong Wang
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Hannah Felstead
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Jy. Le Questel
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James Scott
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Article dans une revue
hal-03416697
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Characterization of Steroids through Collision Cross Sections: Contribution of Quantum Chemistry Calculations
Jérôme Graton
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Maykel Hernández-Mesa
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Samuel Normand
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Gaud Dervilly
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Article dans une revue
hal-03185198
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Synergic effect of a quinuclidine benzamide complexed with borane, the LMA10233, in combination with seven pesticides
Emiliane Taillebois
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Alison Cartereau
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Jérôme Graton
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Jean-Yves Le Questel
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Jacques Lebreton
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Article dans une revue
hal-03027878
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Cloning and Expression of Cockroach α7 Nicotinic Acetylcholine Receptor Subunit
Alison Cartereau
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Emiliane Taillebois
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Balaji Selvam
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Carine Martin
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Jérôme Graton
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Article dans une revue
hal-03329825
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Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose
Lucas Quiquempoix
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Zhong Wang
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Jérôme Graton
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Peter G. Latchem
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Mark Light
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Article dans une revue
hal-02419527
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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
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Sébastien Morisseau
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Rui P Sousa
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Kilian Trillet
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Mike Maillasson
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Article dans une revue
inserm-02345095
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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
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Allan Patinec
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Katy Akoumany
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Jézabel Rocher
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Jérôme Graton
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Article dans une revue
hal-03086847
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Mode of action of sulfoxaflor on α-bungarotoxin-insensitive nAChR1 and nAChR2 subtypes: Inhibitory effect of imidacloprid
Jean-Noel Houchat
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Basile Moambi Dissanamossi
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Elodie Landagaray
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Monique Mathé-Allainmat
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Alison Cartereau
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Article dans une revue
hal-02620766
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Di- and heptavalent nicotinic analogues to interfere with alpha 7 nicotinic acetylcholine receptors
Yoan Brissonnet
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Rómulo Aráoz
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Rui Sousa
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Lucie Percevault
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Sami Brument
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Article dans une revue
hal-02140859
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Mechanistic and Structural Insights on the IL-15 System through Molecular Dynamics Simulations
Rui P Sousa
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Adèle Laurent
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Agnès Quéméner
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Erwan Mortier
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Jean-Yves Le Questel
Article dans une revue
inserm-02289307
v1
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Binding of Sulfoxaflor to Aplysia californica -AChBP: Computational Insights from Multiscale Approaches
Zakaria Alamiddine
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Balaji Selvam
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Jérôme Graton
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Adèle Laurent
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Elodie Landagaray
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Article dans une revue
hal-02314990
v1
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Reducing the Lipophilicity of Perfluoroalkyl Groups by CF2-F/CF2-Me or CF3/CH3 Exchange
Benjamin Jeffries
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Zhong Wang
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Jérôme Graton
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Simon D. Holland
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Thomasin Brind
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Article dans une revue
hal-02140875
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Permethrin enhances the agonist activity of dinotefuran on insect cholinergic synaptic transmission and isolated neurons
Alison Cartereau
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Jean-Noel Houchat
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Safa Mannai
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Marie Varloud
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Hamadi Karembe
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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
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Gilles F Montavon
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Jean-Yves Le Questel
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Jérôme Graton
Article dans une revue
hal-02004380
v1
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Conformations and Binding Properties of Thiametoxam and Clothianidin Neonicotinoid Insecticides to Nicotinic Acetylcholine Receptors: The Contribution of sigma-Hole Interactions
Zakaria Alamiddine
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Steeve Thany
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Jérôme Graton
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Jean-Yves Le Questel
Article dans une revue
hal-02140877
v1
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Spin–orbit coupling as a probe to decipher halogen bonding
Jérôme Graton
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Seyfeddine Rahali
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Jean-Yves Le Questel
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Gilles F Montavon
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Julien Pilmé
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Article dans une revue
hal-02004385
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Sulfoximine derivative, sulfoxaflor, activates imidacloprid-sensitive nicotinic acetylcholine receptors on insect neurosecretory cells
Basile Moambi
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Jean-Noel Houchat
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Alison Cartereau
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Monique Mathé-Allainmat
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Jacques Lebreton
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Abstracts of Papers of the American Chemical Society, 2018, 256
Article dans une revue
hal-02140930
v1
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Influence of Alcohol beta-Fluorination on Hydrogen-Bond Acidity of Conformationally Flexible Substrates
Jérôme Graton
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Guillaume Compain
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François Besseau
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Elena Bogdan
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Joseph M. Watts
et al.
Article dans une revue
hal-02141307
v1
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A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives
Lucas Quiquempoix
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Elena Bogdan
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Neil J. Wells
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Jy. Le Questel
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Jérôme Graton
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Article dans une revue
hal-02141297
v1
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New insights on the structural and molecular recognition properties of insecticides through computational chemistry: The challenging case of sulfoxaflor
Jean-Yves Le Questel
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Zakaria Alamiddine
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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
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Francois Besseau
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Guillaume Compain
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Bruno Linclau
et al.
Article dans une revue
hal-02141349
v1
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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
|
|
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Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study
Paul Popelier
,
Jérôme Graton
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Jean-Yves Le Questel
,
Peter Maxwell
Article dans une revue
hal-02141567
v1
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|
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Intramolecular OH center dot center dot center dot Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The gamma-Fluoropropanol Motif
Bruno Linclau
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Florent Peron
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Elena Bogdan
,
Neil Wells
,
Zhong Wang
et al.
Article dans une revue
hal-02141598
v1
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Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules
Marta Glavatskikh
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Timur Madzhidov
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Vitaly Solovyev
,
Gilles Marcou
,
Dragos Horvath
et al.
Article dans une revue
istex
hal-03151665
v1
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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.
Article dans une revue
istex
hal-01389003
v1
|
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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.
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.
Article dans une revue
hal-01392622
v1
|
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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.
Article dans une revue
hal-01389009
v1
|
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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.
Article dans une revue
hal-01116154
v1
|
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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
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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
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Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules
Fiorella Ruggiu
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Vitaly Solovyev
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Gilles Marcou
,
Dragos Horvath
,
Jérôme Graton
et al.
Article dans une revue
istex
hal-03150657
v1
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Observation on how intramolecular hydrogen bonding of alcohol with fluorine affects its intermolecular hydrogen bonding with acceptors
Guillaume Compain
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Zhong Wang
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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
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Fluorescent carboxylic and phosphonic acids: comparative photophysics from solution to organic nanoparticles
Adrien Faucon
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Romaric Lenk
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Julie Hemez
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Eric Gautron
,
Denis Jacquemin
et al.
Article dans une revue
hal-00972598
v1
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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
Article dans une revue
hal-02648266
v1
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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
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Anne-Marie Brossard
,
Eloise Charpentier
,
Arnaud Deroche
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Article dans une revue
hal-02142384
v1
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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
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Charlotte Falaise
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Sophie Quinchard
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José Pedro Ceron-Carrasco
et al.
Article dans une revue
istex
hal-02268785
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A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules
Jérôme Graton
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Jean-Yves Le Questel
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Béatrice Legouin
,
Philippe Uriac
,
Pierre van de Weghe
et al.
Article dans une revue
istex
hal-00841527
v1
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Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry
Nicolas Galland
,
Soleymane Kone
,
Jean-Yves Le Questel
Article dans une revue
istex
hal-02142683
v1
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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.
Article dans une revue
hal-02142712
v1
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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.
Article dans une revue
hal-00997070
v1
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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.
Article dans une revue
hal-00841791
v1
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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
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Mette Diswall
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Jean-Cédric Frison
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Virginie Blot
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Jézabel Rocher
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Article dans une revue
hal-00700075
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Structural Features and Hydrogen-Bond Properties of Galanthamine and Codeine: An Experimental and Theoretical Study
Alexandre P. Atkinson
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Evelyne Baguet
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Nicolas Galland
,
Jean-Yves Le Questel
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Aurélien Planchat
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Article dans une revue
istex
hal-02143156
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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.
Article dans une revue
istex
hal-02143148
v1
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Structural features and protonation site of epibatidine in the gas phase: an investigation through infrared multiphoton dissociation spectroscopy and computational chemistry
A.P. Atkinson
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A. Planchat
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Jérôme Graton
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Eric Renault
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Gilles Grégoire
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Article dans une revue
hal-00640011
v1
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Theoretical Study of the Structures and Hydrogen-Bond Properties of New Alternated Heterocyclic Compounds
Alexandra Tabatchnik
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Virginie Blot
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Muriel Pipelier
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Didier Dubreuil
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Renault Eric
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Article dans une revue
hal-02143498
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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
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Jérôme Graton
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Michel Berthelot
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Francois Besseau
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Jean-Yves Le Questel
et al.
Article dans une revue
hal-02143496
v1
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Electrochemical synthesis and characterisation of alternating tripyridyl-dipyrrole molecular strands with multiple nitrogen-based donor-acceptor binding sites.
Alexandra Tabatchnik-Rebillon
,
Christophe Aubé
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Hicham Bakkali
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Thierry Delaunay
,
Gabriel Thia Manh
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Article dans une revue
istex
hal-00742561
v1
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Hydrogen-Bond Accepting Strength of Five-Membered N-Heterocycles: The Case of Substituted Phenylpyrrolines and Myosmines
Virginie Arnaud
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Michel Berthelot
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Francois-Xavier Felpin
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Jacques Lebreton
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Jean-Yves Le Questel
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Article dans une revue
istex
hal-02143935
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The pK(BHX) Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists
Christian Laurence
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Ken A. Brameld
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Jérôme Graton
,
Jean-Yves Le Questel
,
Renault Eric
Article dans une revue
hal-02143938
v1
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Hydrogen-bond interactions of nicotine and acetylcholine salts: A combined crystallographic, spectroscopic, thermodynamic and theoretical study
V. Arnaud
,
M. Berthelot
,
M. Evain
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J. Graton
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J. Y. Le Questel
Chemistry - A European Journal, 2007, 13 (5), pp.1499-1510
Article dans une revue
hal-00320935
v1
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The exceptional hydrogen-bond properties of neutral and protonated lobeline
A. Locati
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M. Berthelot
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Michel Evain
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J. Lebreton
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J.Y. Le Questel
et al.
Article dans une revue
istex
hal-00383761
v1
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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
Article dans une revue
istex
hal-00379939
v1
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Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation
S. Kone
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N. Galland
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J. Graton
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Bertrand Illien
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C. Laurence
et al.
Article dans une revue
istex
hal-00112118
v1
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Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation
S. Kone
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N. Galland
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J. Graton
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Bertrand Illien
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C. Laurence
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Chemical Physics, 2006, 328, pp.307-317
Article dans une revue
hal-00320910
v1
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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
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B. Boubia
,
V. Barberousse
,
Sarah Perez
Carbohydrate Research, 1997, 302, pp.53-66
Article dans une revue
hal-02685511
v1
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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
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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
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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
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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
Article dans une revue
hal-02707000
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