Léa EL Khoury graduated in Biology at the Lebanese 
University in 2011. In 2013, she completed a Master degree in “Structures-Interactions of Macromolecules and Functional Genomics” from the Saint-Joseph University of Beirut. She received her double PhD in Computational Chemistry (February 2014-February 2017) from Pierre and Marie Curie University-Sorbonne Universités and Saint Joseph University of Beirut. Her PhD research was mainly devoted to the modeling, by polarizable molecular mechanics / dynamics methods, complexes of inhibitors of therapeutic interest with the integrase and the protein 7 of the nucleocapsid (NCp7) of Human Immunodeficiency Virus-1. She also studied the experimental aspects of the interactions using spectroscopic techniques. Léa joined Dr. Mobley Lab in July 2017 to work on molecular dynamic simulations and absolute binding free energy calculations.
[1] L. El Khoury, S. Naseem-Khan, K. Kwapien, Z. Hobaika, R. G. Maroun, J.-P. Piquemal, N. Gresh. Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. Journal of Computational Chemistry 2017, 38, 1897–1920. DOI: 10.1002/jcc.24830.
[2] L. El Khoury, J.-P. Piquemal, S. Fermandjian, R. Maroun, N. Gresh, Z. Hobaika. The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir. Biochemical and Biophysical Research Communications 2017, 488(3):433-8.
[3] K. Kwapien, M. Damergi, S. Nader, L. El Khoury, Z. Hobaika, R.G. Maroun, J.-P. Piquemal, L. Gavara, D. Berthomieu, J.F. Hernandez, N. Gresh Calibration of 1, 2, 4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry. The Journal of Physical Chemistry B 2017.
[4] N. Gresh, D. Perahia, B. de Courcy, J. Foret, C. Roux, L. El Khoury, J.-P. Piquemal, L. Salmon. 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. Journal of computational chemistry 2016, 37(32):2770-82
[5] L. Lagardère, L. El Khoury, S. Naseem-Khan, F. Aviat, N. Gresh, J.-P. Piquemal. Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field. AIP Conference Proceedings, American Institute of Physics 2017.
[6] L. El Khoury, Z. Hobaika, K. El Hage, S. Fermandjian, J.-P. Piquemal, N. Gresh, R. G. Maroun. Study of the inhibition mechanism of HIV-1 integrase by diketoacids molecules Journal of Virus Eradication 2016, 2, supplement 1, From the 2016 International Symposium on HIV and Emerging Diseases (ISHEID)
Contact
lea.elkhoury@uci.edu
