Academic staff
Jean-Yves LE QUESTEL
Professor / Head of the "Modelling and Spectroscopy" (ModES) team of CEISAMContact details
2, rue de la Houssinière BP 92208 44322 Nantes Cedex 3
- Phone
- 0251125563 (n° interne : 455563)
- Jean-Yves.Le-Questel@univ-nantes.fr
Taught academic discipline(s)
Research topics
Additional information
- Molecular Modelling
- Electronic and vibrational spectroscopies
- Molecular interactions
- Quantification of hydrogen-bonding interactions of the functional groups of organic and medicinal chemistry through experimental and theoretical approaches
- Determination of physicochemical properties of ligands of biological interest (structure, molecular interactions...)
- Protein-ligand interactions
Recent publications
- J. Graton & J.-Y. Le Questel. Halogen-bond geometry: a crystallographic database and computational chemistry investigation of organic iodine complexes. CrystEngCom, 2013, 15, 3212.
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J. Graton, Z. Wang, A.-M. Brossard, D. Gonçalves Monteiro, J.-Y. Le Questel & B. Linclau. An Unexpected and Significantly Lower Hydrogen-Bond-Donating Capacity of Fluorohydrins Compared to Nonfluorinated Alcohols. Angew. Chem. Int. Ed, 2012, 51, 6776, (VIP)
- N. Galland, S. Kone & J.-Y. Le Questel. Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry. J. Comput. Aided Mol. Des., 2012, 26, 1111.
A. P. Atkinson, A. Planchat, J. Graton, E. Renault, G. Gregoire & J.-Y. Le Questel. Structural features and protonation site of epibatidine in the gas phase: an investigation through infrared multiphoton dissociation spectroscopy and computational chemistry. Phys Chem Chem Phys 2011, 13 2272.
- J.-Y. Le Questel, J. Graton, J. P. Cerón-Carrasco, D. Jacquemin, A. Planchat, S. H. Thany. New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides. Bioorg. Med. Chem., 2011, 19, 7623.
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C. Laurence, K. A. Brameld, J. Graton, J.-Y. Le Questel, E. Renault. The pK(BHX) Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists. J. Med. Chem., 2009, 52, 4073. (Perspective article)
