Benoit de Courcy, Ph.D.

2010-2013 Theoretical Chemistry UPMC Univ Paris 06, France 
 2013- Domaine de Mestré 
"Benoit de Courcy"

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Gresh N, Perahia D, de Courcy B, et al. (2016) 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
Gresh N, Sponer JE, Devereux M, et al. (2015) 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
de Courcy B, Derat E, Piquemal JP. (2015) Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. Journal of Computational Chemistry. 36: 1167-75
Gresh N, Chaudret R, David P, et al. (2015) Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics Quantum Modeling of Complex Molecular Systems. 1-49
Goldwaser E, de Courcy B, Demange L, et al. (2014) 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. 20: 2472
Chaudret R, de Courcy B, Contreras-García J, et al. (2014) Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 9876-91
Chaudret R, De Courcy B, Marjolin A, et al. (2012) Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields Aip Conference Proceedings. 1504: 699-702
Gresh N, de Courcy B, Piquemal JP, et al. (2011) Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates. The Journal of Physical Chemistry. B. 115: 8304-16
Roux C, Bhatt F, Foret J, et al. (2011) The reaction mechanism of type I phosphomannose isomerases: new information from inhibition and polarizable molecular mechanics studies. Proteins. 79: 203-20
De Courcy B, Dognon JP, Clavaguéra C, et al. (2011) 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. 111: 1213-1221
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