Number of documents

9

Krystel El Hage, PhD


Journal articles9 documents

  • Krystel El Hage, Jean-Philip Piquemal, Nassima Oumata, Laurent Meijer, Hervé Galons, et al.. A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back to Conjugation-Induced Stiffenings/Loosenings of Rotational Barriers?. ACS Omega, ACS Publications, 2017, 2 (7), pp.3467-3474. ⟨10.1021/acsomega.7b00471⟩. ⟨hal-02126840⟩
  • Krystel El Hage, Vijay Pandyarajan, Nelson Phillips, Brian Smith, John Menting, et al.. Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY. Journal of Biological Chemistry, American Society for Biochemistry and Molecular Biology, 2016, 291 (53), pp.27023-27041. ⟨10.1074/jbc.M116.761015⟩. ⟨hal-02160383⟩
  • Krystel El Hage, Tristan Bereau, Sofie Jakobsen, Markus Meuwly. Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (7), pp.3008-3019. ⟨10.1021/acs.jctc.6b00202⟩. ⟨hal-02160334⟩
  • Luke Macaleese, Sylvain Hermelin, Krystel El Hage, Pierre Chouzenoux, Alexander Kulesza, et al.. Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time. Journal of the American Chemical Society, American Chemical Society, 2016, ⟨10.1021/jacs.5b12587⟩. ⟨hal-01344620⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard Maroun, Nohad Gresh. Could the “Janus-like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?. Journal of Computational Chemistry, Wiley, 2015, 36 (4), pp.210-221. ⟨10.1002/jcc.23786⟩. ⟨hal-02126858⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard Maroun, Nohad Gresh. Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe. Chemical Physics Letters, Elsevier, 2015, 637, pp.51-57. ⟨10.1016/j.cplett.2015.07.047⟩. ⟨hal-02126856⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard Maroun, Nohad Gresh. Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics. Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (41), pp.9772-9782. ⟨10.1021/jp5079899⟩. ⟨hal-02126859⟩
  • Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, et al.. Polarizable Molecular Mechanics Studies of Cu(I)/Zn(II) Superoxide Dismutase: Bimetallic Binding Site and Structured Waters. Journal of Computational Chemistry, Wiley, 2014, 35 (29), pp.2096-2106. ⟨10.1002/jcc.23724 ⟩. ⟨hal-01081843⟩
  • Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard Maroun, Nohad Gresh. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?. Journal of Computational Chemistry, Wiley, 2013, 34 (13), pp.1125-1135. ⟨10.1002/jcc.23242⟩. ⟨hal-02126864⟩