Benoît de Courcy

Centre National de la Recherche Scientifique — France

Biochemistry, Genetics and Molecular Biology · Life Sciences

12h-index583citations17works0.02yr avg
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Research Topics

Protein Structure and Dynamics(6), Advanced Chemical Physics Studies(4), Spectroscopy and Quantum Chemical Studies(4), Carbohydrate Chemistry and Synthesis(3), Enzyme Structure and Function(3)

Publications17 total

Intertwined Analytical, Experimental and Theoretical Studies on the Formation and Structure of a Copper Dienolate
Chemistry - A European Journal·2021· 4 citedOpen Access
Complexes of a Zn‐metalloenzyme binding site with hydroxamate‐containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown
Journal of Computational Chemistry·2016· 12 cited
Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.
The Journal of Physical Chemistry B·2015· 22 cited
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium‐catalyzed reductive elimination
Journal of Computational Chemistry·2015· 13 cited
Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics
Challenges and advances in computational chemistry and physics·2015· 2 citedOpen Access
Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability
Journal of Molecular Modeling·2014· 9 cited
Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
Physical Chemistry Chemical Physics·2013· 176 cited
Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields
AIP conference proceedings·2012· 1 cited
Polarizable Water Networks in Ligand–Metalloprotein Recognition. Impact on the Relative Complexation Energies of Zn-Dependent Phosphomannose Isomerase with <scp>d</scp>-Mannose 6-Phosphate Surrogates
The Journal of Physical Chemistry B·2011· 30 cited
The reaction mechanism of type I phosphomannose isomerases: New information from inhibition and polarizable molecular mechanics studies
Proteins Structure Function and Bioinformatics·2010· 26 cited
Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory
Journal of the American Chemical Society·2010· 85 cited
Interactions within the alcohol dehydrogenase Zn(II)‐metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects
International Journal of Quantum Chemistry·2010· 14 cited
Understanding Selectivity of Hard and Soft Metal Cations within Biological Systems Using the Subvalence Concept. 1. Application to Blood Coagulation: Direct Cation−Protein Electronic Effects versus Indirect Interactions through Water Networks
Journal of Chemical Theory and Computation·2010· 65 citedOpen Access
Polarizable Water Molecules in Ligand−Macromolecule Recognition. Impact on the Relative Affinities of Competing Pyrrolopyrimidine Inhibitors for FAK Kinase
Journal of the American Chemical Society·2010· 59 cited
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
Bioorganic & Medicinal Chemistry·2009· 24 citedOpen Access
Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron localization function
Interdisciplinary Sciences Computational Life Sciences·2009· 17 cited
Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?
Journal of Chemical Theory and Computation·2008· 24 cited

Frequent Co-authors

Jean‐Philip Piquemal(16), Nohad Gresh(10), Johanna Foret(4), L. Salmon(4), Robin Chaudret(3), Olivier Parisel(3), Eric Gloaguen(2), Michel Mons(2), Julien Pilmé(2), Christiane Garbay(2), Céline Roux(2), Nohad Gresh(2), David Pérahia(2), Elodie Goldwaser(2), Julia Contreras‐García(1), Anne Zehnacker(1), Rodolphe Pollet(1), Himansu S. Biswal(1), F. Piuzzi(1), Benjamin Tardivel(1)