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

Journal of computational chemistry, 2024-03, Vol.45 (7), p.377-391

2024

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Relating Conformational Equilibria to Conformer‐Specific Lipophilicities: New Opportunities in Drug Discovery

Angewandte Chemie International Edition, 2022-02, Vol.61 (7), p.e202114862-n/a

International ed. in English, 2022

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

Chemphyschem, 2018-11, Vol.19 (22), p.3069-3083

2018

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

Angewandte Chemie (International ed.), 2012-06, Vol.51 (25), p.6176-6180

International ed. in English, 2012

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Influence of Fluorination on the Conformational Properties and Hydrogen-Bond Acidity of Benzyl Alcohol Derivatives

Chemistry : a European journal, 2015-08, Vol.21 (32), p.11462-11474

2015

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Conformations and Physicochemical Properties of Biological Ligands in Various Environments

International journal of molecular sciences, 2023-06, Vol.24 (11), p.9630

Le Questel, Jean-Yves

2023

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Mechanistic and Structural Insights on the IL-15 System through Molecular Dynamics Simulations

Molecules (Basel, Switzerland), 2019-09, Vol.24 (18), p.3261

2019

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α-Fluoro-o-cresols: The Key Role of Intramolecular Hydrogen Bonding in Conformational Preference and Hydrogen-Bond Acidity

Chemphyschem, 2016-09, Vol.17 (17), p.2702-2709

2016

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

Journal of medicinal chemistry, 2018-12, Vol.61 (23), p.10602-10618

2018

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

Molecular informatics, 2016-02, Vol.35 (2), p.70-80

2016

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

Inorganic chemistry, 2020-10, Vol.59 (19), p.13923-13932

2020

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

Molecular informatics, 2014-06, Vol.33 (6-7), p.477-487

2014

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Spin-orbit coupling as a probe to decipher halogen bonding

Physical chemistry chemical physics : PCCP, 2018-12, Vol.20 (47), p.29616-29624

2018

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

Chemistry : a European journal, 2011-10, Vol.17 (41), p.11637-11649

2011

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Mode of Action of Neonicotinoid Insecticides Imidacloprid and Thiacloprid to the Cockroach Pameα7 Nicotinic Acetylcholine Receptor

International journal of molecular sciences, 2021-09, Vol.22 (18), p.9880

2021

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Influence of Alcohol β‐Fluorination on Hydrogen‐Bond Acidity of Conformationally Flexible Substrates

Chemistry : a European journal, 2017-02, Vol.23 (12), p.2811-2819

2017

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

Journal of chemical information and modeling, 2016-02, Vol.56 (2), p.322-334

2016

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An expanded halogen bonding scale using astatine

Chemical science (Cambridge), 2021-08, Vol.12 (32), p.1855-1861

2021

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The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Journal of medicinal chemistry, 2009-07, Vol.52 (14), p.4073-4086

2009

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Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding

Molecules (Basel, Switzerland), 2021-08, Vol.26 (15), p.4568

2021

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Halogen-bond geometry: a crystallographic database investigation of dihalogen complexes

Acta crystallographica. Section B, Structural science, 2003-08, Vol.59 (4), p.512-526

2003

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Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds

CrystEngComm, 2013-01, Vol.15 (16), p.3212-3221

2013

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

Bioorganic & medicinal chemistry, 2015-04, Vol.23 (7), p.1540-1550

2015

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A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives

Molecules (Basel, Switzerland), 2017-03, Vol.22 (4), p.518

2017

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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)

Insects (Basel, Switzerland), 2015-09, Vol.6 (4), p.805-814

2015

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

Relating Conformational Equilibria to Conformer‐Specific Lipophilicities: New Opportunities in Drug Discovery

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

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

Influence of Fluorination on the Conformational Properties and Hydrogen-Bond Acidity of Benzyl Alcohol Derivatives

Conformations and Physicochemical Properties of Biological Ligands in Various Environments

Mechanistic and Structural Insights on the IL-15 System through Molecular Dynamics Simulations

α-Fluoro-o-cresols: The Key Role of Intramolecular Hydrogen Bonding in Conformational Preference and Hydrogen-Bond Acidity

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

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

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

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

Spin-orbit coupling as a probe to decipher halogen bonding

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

Mode of Action of Neonicotinoid Insecticides Imidacloprid and Thiacloprid to the Cockroach Pameα7 Nicotinic Acetylcholine Receptor

Influence of Alcohol β‐Fluorination on Hydrogen‐Bond Acidity of Conformationally Flexible Substrates

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

An expanded halogen bonding scale using astatine

The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding

Halogen-bond geometry: a crystallographic database investigation of dihalogen complexes

Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds

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

A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives

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)

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