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. - Nohad Gresh; David Perahia; Benoit de Courcy; Johanna Foret; Celine Roux; Lea El-Khoury; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2016)

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. - Lea El-Khoury; Sehr Naseem-Khan; Karolina Kwapien; Zeina Hobaika; Richard G. Maroun; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2017)

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4. - Lea El-Khoury; Diogo Santos-Martins; Sukanya Sasmal; Jérôme Eberhardt; Giulia Bianco; Francesca Alessandra Ambrosio; Leonardo Solis-Vasquez; Andreas Koch 001; Stefano Forli; David L. Mobley (J. Comput. Aided Mol. Des., 2019)

D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors. - Sukanya Sasmal; Lea El-Khoury; David L. Mobley (J. Comput. Aided Mol. Des., 2020)

SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations. - Martin Amezcua; Lea El-Khoury; David L. Mobley (J. Comput. Aided Mol. Des., 2021)