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Benoit de Courcy
Benoit de Courcy
Verified email at lct.jussieu.fr
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Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B De Courcy, J Contreras-Garcia, E Gloaguen, ...
Physical Chemistry Chemical Physics 16 (21), 9876-9891, 2014
1772014
Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
E Gloaguen, B De Courcy, JP Piquemal, J Pilmé, O Parisel, R Pollet, ...
Journal of the American Chemical Society 132 (34), 11860-11863, 2010
852010
Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. 1. Application to blood coagulation: Direct cation− protein …
B De Courcy, LG Pedersen, O Parisel, N Gresh, B Silvi, J Pilmé, ...
Journal of chemical theory and computation 6 (4), 1048-1063, 2010
692010
Polarizable water molecules in ligand− macromolecule recognition. Impact on the relative affinities of competing pyrrolopyrimidine inhibitors for FAK kinase
B de Courcy, JP Piquemal, C Garbay, N Gresh
Journal of the American Chemical Society 132 (10), 3312-3320, 2010
632010
The reaction mechanism of type I phosphomannose isomerases: New information from inhibition and polarizable molecular mechanics studies
C Roux, F Bhatt, J Foret, B de Courcy, N Gresh, JP Piquemal, CJ Jeffery, ...
Proteins: Structure, Function, and Bioinformatics 79 (1), 203-220, 2011
322011
Polarizable water networks in ligand–metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with d-Mannose 6 …
N Gresh, B de Courcy, JP Piquemal, J Foret, S Courtiol-Legourd, ...
The Journal of Physical Chemistry B 115 (25), 8304-8316, 2011
312011
Energy analysis of Zn polycoordination in a metalloprotein environment and of the role of a neighboring aromatic residue. What is the impact of polarization?
B de Courcy, JP Piquemal, N Gresh
Journal of Chemical Theory and Computation 4 (10), 1659-1668, 2008
302008
Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.
N Gresh, JE Sponer, M Devereux, K Gkionis, B de Courcy, JP Piquemal, ...
The Journal of Physical Chemistry B 119 (30), 9477-9495, 2015
242015
Synthesis and evaluation of non-hydrolyzable D-mannose 6-phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-D-mannose as a new strong inhibitor of phosphomannose isomerases
J Foret, B de Courcy, N Gresh, JP Piquemal, L Salmon
Bioorganic & medicinal chemistry 17 (20), 7100-7107, 2009
242009
Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron …
B De Courcy, N Gresh, JP Piquemal
Interdisciplinary Sciences: Computational Life Sciences 1, 55-60, 2009
202009
Interactions within the alcohol dehydrogenase Zn (II)‐metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction …
B De Courcy, JP Dognon, C Clavaguéra, N Gresh, JP Piquemal
International Journal of Quantum Chemistry 111 (6), 1213-1221, 2011
162011
Complexes of a Zn‐metalloenzyme binding site with hydroxamate‐containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when …
N Gresh, D Perahia, B de Courcy, J Foret, C Roux, L El‐Khoury, ...
Journal of Computational Chemistry 37 (32), 2770-2782, 2016
142016
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium‐catalyzed reductive elimination
B De Courcy, E Derat, JP Piquemal
Journal of computational chemistry 36 (15), 1167-1175, 2015
112015
Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy …
E Goldwaser, B de Courcy, L Demange, C Garbay, F Raynaud, ...
Journal of molecular modeling 20, 1-24, 2014
112014
Intertwined Analytical, Experimental and Theoretical Studies on the Formation and Structure of a Copper Dienolate
B Lecachey, L Palais, B de Courcy, S Bouauli, M Durandetti, H Oulyadi, ...
Chemistry–A European Journal 27 (29), 7942-7950, 2021
52021
Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics
N Gresh, KE Hage, E Goldwaser, B De Courcy, R Chaudret, D Perahia, ...
Quantum Modeling of Complex Molecular Systems, 1-49, 2015
22015
Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields
R Chaudret, B De Courcy, A Marjolin, MC van Severen, PY Ren, JC Wu, ...
AIP Conference Proceedings 1504 (1), 699-702, 2012
22012
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