| 1 |
The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir
El Khoury L, Piquemal JP, Fermandjian S, Maroun RG, Gresh N, Hobaika Z
Biochemical and Biophysical Research Communications, 488(3), 433, 2017 |
| 2 |
Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-beta-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry
Kwapien K, Darnergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N
Journal of Physical Chemistry B, 121(26), 6295, 2017 |
| 3 |
Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential
Gresh N, Naseem-Khan S, Lagardere L, Piquemal JP, Sponer JE, Sponer J
Journal of Physical Chemistry B, 121(16), 3997, 2017 |
| 4 |
Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe
El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N
Chemical Physics Letters, 637, 51, 2015 |
| 5 |
Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.
Gresh N, Sponer JE, Devereux M, Gkionis K, de Courcy B, Piquemal JP, Sponer J
Journal of Physical Chemistry B, 119(30), 9477, 2015 |
| 6 |
S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations
Chaudret R, Gresh N, Narth C, Lagardere L, Darden TA, Cisneros GA, Piquemal JP
Journal of Physical Chemistry A, 118(35), 7598, 2014 |
| 7 |
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
El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N
Journal of Physical Chemistry A, 118(41), 9772, 2014 |
| 8 |
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 N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L
Journal of Physical Chemistry B, 115(25), 8304, 2011 |
| 9 |
Analysis of the Interactions Taking Place in the Recognition Site of a Bimetallic Mg(II)-Zn(II) Enzyme, Isopentenyl Diphosphate Isomerase. A Parallel Quantum-Chemical and Polarizable Molecular Mechanics Study
Gresh N, Audiffren N, Piquemal JP, de Ruyck J, Ledecq M, Wouters J
Journal of Physical Chemistry B, 114(14), 4884, 2010 |
| 10 |
Polarizable Water Molecules in Ligand-Macromolecule Recognition. Impact on the Relative Affinities of Competing Pyrrolopyrimidine Inhibitors for FAK Kinase
de Courcy B, Piquemal JP, Garbay C, Gresh N
Journal of the American Chemical Society, 132(10), 3312, 2010 |
