Intertwined Analytical, Experimental and Theoretical Studies on the Formation and Structure of a Copper Dienolate
Lecachey, Baptiste, Palais, Laetitia, Courcy, Benoît, Bouauli, Samira, Durandetti, Muriel, Oulyadi, Hassan, Harisson‐Marchand, Anne, Maddaluno, Jacques, Gérard, Hélène, Vrancken, Emmanuel, Campagne, Jean‐Marc
Published in Chemistry : a European journal (20.05.2021)
Published in Chemistry : a European journal (20.05.2021)
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Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects
de Courcy, Benoît, Dognon, Jean-Pierre, Clavaguéra, Carine, Gresh, Nohad, Piquemal, Jean-Philip
Published in International journal of quantum chemistry (01.05.2011)
Published in International journal of quantum chemistry (01.05.2011)
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Journal Article
Stacked and H‑Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics
Gresh, Nohad, Sponer, Judit E, Devereux, Mike, Gkionis, Konstantinos, de Courcy, Benoit, Piquemal, Jean-Philip, Sponer, Jiri
Published in The journal of physical chemistry. B (30.07.2015)
Published in The journal of physical chemistry. B (30.07.2015)
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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
Gresh, Nohad, Perahia, David, de Courcy, Benoit, Foret, Johanna, Roux, Céline, El-Khoury, Lea, Piquemal, Jean-Philip, Salmon, Laurent
Published in Journal of computational chemistry (15.12.2016)
Published in Journal of computational chemistry (15.12.2016)
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Polarizable Water Molecules in Ligand−Macromolecule Recognition. Impact on the Relative Affinities of Competing Pyrrolopyrimidine Inhibitors for FAK Kinase
de Courcy, Benoit, Piquemal, Jean-Philip, Garbay, Christiane, Gresh, Nohad
Published in Journal of the American Chemical Society (17.03.2010)
Published in Journal of the American Chemical Society (17.03.2010)
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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
Gresh, Nohad, de Courcy, Benoit, Piquemal, Jean-Philip, Foret, Johanna, Courtiol-Legourd, Stéphanie, Salmon, Laurent
Published in The journal of physical chemistry. B (30.06.2011)
Published in The journal of physical chemistry. B (30.06.2011)
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Journal Article
Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?
de Courcy, Benoit, Piquemal, Jean-Philip, Gresh, Nohad
Published in Journal of chemical theory and computation (14.10.2008)
Published in Journal of chemical theory and computation (14.10.2008)
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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
Foret, Johanna, de Courcy, Benoit, Gresh, Nohad, Piquemal, Jean-Philip, Salmon, Laurent
Published in Bioorganic & medicinal chemistry (15.10.2009)
Published in Bioorganic & medicinal chemistry (15.10.2009)
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Journal Article
The reaction mechanism of type I phosphomannose isomerases: New information from inhibition and polarizable molecular mechanics studies
Roux, Céline, Bhatt, Forum, Foret, Johanna, de Courcy, Benoit, Gresh, Nohad, Piquemal, Jean-Philip, Jeffery, Constance J., Salmon, Laurent
Published in Proteins, structure, function, and bioinformatics (01.01.2011)
Published in Proteins, structure, function, and bioinformatics (01.01.2011)
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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
Goldwaser, Elodie, de Courcy, Benoit, Demange, Luc, Garbay, Christiane, Raynaud, Françoise, Hadj-Slimane, Reda, Piquemal, Jean-Philip, Gresh, Nohad
Published in Journal of molecular modeling (01.11.2014)
Published in Journal of molecular modeling (01.11.2014)
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