Benoit de Courcy
Benoit de Courcy
Adresse e-mail validée de lct.jussieu.fr
TitreCitée parAnnée
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
932014
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
682010
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
562010
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
522010
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
272008
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
252011
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
222011
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
212009
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 (1), 55-60, 2009
182009
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
152015
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
142011
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 (11), 2472, 2014
102014
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
92016
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
62015
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
Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics
N Gresh, K El Hage, E Goldwaser, B De Courcy, R Chaudret, D Perahia, ...
Quantum Modeling of Complex Molecular Systems, 1-49, 2015
2015
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