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Annales De Pathologie|February 13, 2025
[Hematologic malignancies of the breast]Léa El Khoury, Peggy Dartigues, Natacha JoyonJournal of Computer-Aided Molecular Design|November 30, 2019
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitorsSukanya Sasmal, Léa El Khoury, David L MobleyJournal of Computer-Aided Molecular Design|January 4, 2021
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculationsMartin Amezcua, Léa El Khoury, David L MobleyInternational Journal of Molecular Sciences|December 10, 2021
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active SiteLéa El Khoury, David L Mobley, Dongmei Ye, et al.Chemical Science|October 20, 2021
Temperature artifacts in protein structures bias ligand-binding predictionsShanshan Y C Bradford, Léa El Khoury, Yunhui Ge, et al.The American Journal of Case Reports|April 8, 2021
A 58-Year-Old Woman with Acute Gastric Perforation Due to Metastatic Ductal Carcinoma 18 Years Following Bilateral Mastectomy for Invasive Ductal Carcinoma of the BreastWilliam A Nehmeh, Joseph Derienne, Léa El Khoury, et al.Journal of Computational Chemistry|May 31, 2017
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributionsLéa El Khoury, Sehr Naseem-Khan, Karolina Kwapien, et al.Frontiers in Chemistry|July 9, 2020
Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-PairPerla El Darazi, Léa El Khoury, Krystel El Hage, et al.Journal of Computer-Aided Molecular Design|November 7, 2019
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, et al.The Journal of Physical Chemistry. B|June 3, 2017
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 ChemistryKarolina Kwapien, Mirna Damergi, Serge Nader, et al.Pageof 2