| 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 | 183 | 2014 |
| 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 | 85 | 2010 |
| 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 | 72 | 2010 |
| 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 | 65 | 2010 |
| 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 | 32 | 2011 |
| 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 | 32 | 2011 |
| 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 | 30 | 2008 |
| 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 | 24 | 2015 |
| 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 | 24 | 2009 |
| 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 | 22 | 2009 |
| 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 | 16 | 2011 |
| 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 | 14 | 2016 |
| 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 | 12 | 2015 |
| 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 | 12 | 2014 |
| 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 | 7 | 2021 |
| 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 | 2 | 2015 |
| 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 | 2 | 2012 |
Jean-Philip PiquemalDistinguished Professor of Theoretical Chemistry, Sorbonne UniversitéVerified email at sorbonne-universite.fr