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

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

International ed. in English, 2022

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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 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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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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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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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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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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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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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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Intramolecular OH⋅⋅⋅Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The γ-Fluoropropanol Motif

Chemistry : a European journal, 2015-12, Vol.21 (49), p.17808-17816

2015

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

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

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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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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An expanded halogen bonding scale using astatine

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

2021

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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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A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives

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

2017

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

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

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

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

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

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

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

Conformations and Physicochemical Properties of Biological Ligands in Various Environments

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

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

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

Intramolecular OH⋅⋅⋅Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The γ-Fluoropropanol Motif

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

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

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

Spin-orbit coupling as a probe to decipher halogen bonding

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

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

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

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

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

An expanded halogen bonding scale using astatine

Electrochemical Synthesis and Characterisation of Alternating Tripyridyl-Dipyrrole Molecular Strands with Multiple Nitrogen-Based Donor-Acceptor Binding Sites

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

A Study of Intramolecular Hydrogen Bonding in Levoglucosan Derivatives

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