Publications by authors named "Benoit de Courcy"

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Intertwined Analytical, Experimental and Theoretical Studies on the Formation and Structure of a Copper Dienolate.
Baptiste Lecachey, Laetitia Palais, Benoît de Courcy, Samira Bouauli, Muriel Durandetti

Chemistry· May 2021

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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.
Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Céline Roux

J Comput Chem· December 2016

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Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.
Nohad Gresh, Judit E Sponer, Mike Devereux, Konstantinos Gkionis, Benoit de Courcy

J Phys Chem B· July 2015

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Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination.
Benoit de Courcy, Etienne Derat, Jean-Philip Piquemal

J Comput Chem· June 2015

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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.
Elodie Goldwaser, Benoit de Courcy, Luc Demange, Christiane Garbay, Françoise Raynaud

J Mol Model· November 2014

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Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.
Nohad Gresh, Benoit de Courcy, Jean-Philip Piquemal, Johanna Foret, Stéphanie Courtiol-Legourd

J Phys Chem B· June 2011

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The reaction mechanism of type I phosphomannose isomerases: new information from inhibition and polarizable molecular mechanics studies.
Céline Roux, Forum Bhatt, Johanna Foret, Benoit de Courcy, Nohad Gresh

Proteins· January 2011

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Polarizable water molecules in ligand-macromolecule recognition. Impact on the relative affinities of competing pyrrolopyrimidine inhibitors for FAK kinase.
Benoit de Courcy, Jean-Philip Piquemal, Christiane Garbay, Nohad Gresh

J Am Chem Soc· March 2010

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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.
Johanna Foret, Benoit de Courcy, Nohad Gresh, Jean-Philip Piquemal, Laurent Salmon

Bioorg Med Chem· October 2009

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Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?
Benoit de Courcy, Jean-Philip Piquemal, Nohad Gresh

J Chem Theory Comput· October 2008

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