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2020 – today
- 2021
[j5]Martin Amezcua
, Lea El-Khoury, David L. Mobley:
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations. J. Comput. Aided Mol. Des. 35(1): 1-35 (2021)- 2020
- [j4]Sukanya Sasmal, Lea El-Khoury, David L. Mobley:
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors. J. Comput. Aided Mol. Des. 34(2): 163-177 (2020)
2010 – 2019
- 2019
- [j3]Lea El-Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérôme Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David L. Mobley:
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4. J. Comput. Aided Mol. Des. 33(12): 1011-1020 (2019) - 2017
- [j2]Lea El-Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh:
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. J. Comput. Chem. 38(22): 1897-1920 (2017) - 2016
- [j1]Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent 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. J. Comput. Chem. 37(32): 2770-2782 (2016)
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