16 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Gresh N, Sponer JE, Devereux M, de Courcy B, Piquemal JP, Sponer J, Gkionis K. 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. PMID 26119247 DOI: 10.1021/Acs.Jpcb.5B01695  1
2015 de Courcy B, Derat E, Piquemal JP. Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. Journal of Computational Chemistry. 36: 1167-75. PMID 25899703 DOI: 10.1002/Jcc.23911  1
2015 Gresh N, Chaudret R, David P, Hage KE, Narth C, Goldwaser E, Lagardère L, De Courcy B, Lipparini F, Piquemal JP. 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. DOI: 10.1007/978-3-319-21626-3_1  1
2014 Goldwaser E, de Courcy B, Demange L, Garbay C, Raynaud F, Hadj-Slimane R, Piquemal JP, Gresh N. 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. PMID 25367040 DOI: 10.1007/S00894-014-2472-5  1
2014 Chaudret R, de Courcy B, Contreras-García J, Gloaguen E, Zehnacker-Rentien A, Mons M, Piquemal JP. Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy. Physical Chemistry Chemical Physics : Pccp. 16: 9876-91. PMID 24419903 DOI: 10.1039/C3Cp52774C  1
2012 Chaudret R, De Courcy B, Marjolin A, Van Severen MC, Ren PY, Wu JC, Parisel O, Piquemal JP. Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields Aip Conference Proceedings. 1504: 699-702. DOI: 10.1063/1.4771791  1
2011 Gresh N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L. 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. PMID 21650197 DOI: 10.1021/Jp2024654  1
2011 Roux C, Bhatt F, Foret J, de Courcy B, Gresh N, Piquemal JP, Jeffery CJ, Salmon L. The reaction mechanism of type I phosphomannose isomerases: new information from inhibition and polarizable molecular mechanics studies. Proteins. 79: 203-20. PMID 21058398 DOI: 10.1002/Prot.22873  1
2011 De Courcy B, Dognon JP, Clavaguéra C, Gresh N, Piquemal JP. 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. DOI: 10.1002/Qua.22760  0.56
2010 Gloaguen E, de Courcy B, Piquemal JP, Pilmé J, Parisel O, Pollet R, Biswal HS, Piuzzi F, Tardivel B, Broquier M, Mons M. 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. 132: 11860-3. PMID 20687601 DOI: 10.1021/Ja103996Q  1
2010 de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilmé J, Piquemal JP. Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks. Journal of Chemical Theory and Computation. 6: 1048-1063. PMID 20419068 DOI: 10.1021/Ct100089S  1
2010 de Courcy B, Piquemal JP, Garbay C, Gresh N. 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. 132: 3312-20. PMID 20178314 DOI: 10.1021/Ja9059156  1
2009 De Courcy B, Gresh N, Piquemal JP. 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. 1: 55-60. PMID 20640819 DOI: 10.1007/s12539-008-0027-0  1
2009 Foret J, de Courcy B, Gresh N, Piquemal JP, Salmon L. 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. 17: 7100-7. PMID 19783448 DOI: 10.1016/J.Bmc.2009.09.005  1
2008 de Courcy B, Piquemal JP, Gresh N. 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. 4: 1659-68. PMID 26620173 DOI: 10.1021/Ct800200J  1
2008 De Courcy B, Piquemal JP, Gresh N. 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. 4: 1659-1668. DOI: 10.1021/ct800200j  1
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