| SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations M Amezcua, L El Khoury, DL Mobley Journal of computer-aided molecular design 35 (1), 1-35, 2021 | 67 | 2021 |
| Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4 L El Khoury, D Santos-Martins, S Sasmal, J Eberhardt, G Bianco, ... Journal of computer-aided molecular design 33 (12), 1011-1020, 2019 | 64 | 2019 |
| Temperature artifacts in protein structures bias ligand-binding predictions SYC Bradford, L El Khoury, Y Ge, M Osato, DL Mobley, M Fischer Chemical Science 12 (34), 11275-11293, 2021 | 31 | 2021 |
| Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation L El Khoury, Z Jing, A Cuzzolin, A Deplano, D Loco, B Sattarov, F Hédin, ... Chemical science 13 (13), 3674-3687, 2022 | 27 | 2022 |
| D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors S Sasmal, L El Khoury, DL Mobley Journal of computer-aided molecular design 34 (2), 163-177, 2020 | 19 | 2020 |
| 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 K Kwapien, M Damergi, S Nader, L El Khoury, Z Hobaika, RG Maroun, ... The Journal of Physical Chemistry B 121 (26), 6295-6312, 2017 | 14 | 2017 |
| Complexes of a Zn‐metalloenzyme binding site with hydroxamate‐containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when … N Gresh, D Perahia, B de Courcy, J Foret, C Roux, L El‐Khoury, ... Journal of Computational Chemistry 37 (32), 2770-2782, 2016 | 14 | 2016 |
| Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions L El Khoury, S Naseem‐Khan, K Kwapien, Z Hobaika, RG Maroun, ... Journal of Computational Chemistry 38 (22), 1897-1920, 2017 | 11 | 2017 |
| Enhancing paraoxon binding to organophosphorus hydrolase active site L El Khoury, DL Mobley, D Ye, SB Rempe International Journal of Molecular Sciences 22 (23), 12624, 2021 | 9 | 2021 |
| Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations L El Khoury, F Célerse, L Lagardère, LH Jolly, E Derat, Z Hobaika, ... Journal of chemical theory and computation 16 (4), 2013-2020, 2020 | 6 | 2020 |
| The inhibition process of HIV-1 integrase by diketoacids molecules: understanding the factors governing the better efficiency of dolutegravir L El Khoury, JP Piquemal, S Fermandjian, RG Maroun, N Gresh, ... Biochemical and Biophysical Research Communications 488 (3), 433-438, 2017 | 6 | 2017 |
| Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field L Lagardère, L El-Khoury, S Naseem-Khan, F Aviat, N Gresh, ... AIP Conference Proceedings, 2017 | 5 | 2017 |
| Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities L El Khoury, K El Hage, JP Piquemal, S Fermandjian, RG Maroun, ... PeerJ Physical Chemistry 1, e6, 2019 | 4 | 2019 |
| Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair P El Darazi, L El Khoury, K El Hage, RG Maroun, Z Hobaika, JP Piquemal, ... Frontiers in Chemistry 8, 440, 2020 | 2 | 2020 |
| Comparison of ligand affinity ranking using AutoDock-GPU and MM-GBSA scores in the D3R Grand Challenge 4 L El Khoury, D Santos-Martins, S Sasmal, J Eberhardt, G Bianco, ... | 1 | 2019 |
| Study of the inhibition mechanism of HIV-1 integrase by diketoacids molecules L El Khoury, Z Hobaika, K El Hage, S Fermandjian, JP Piquemal, N Gresh, ... Journal of Virus Eradication 2, 14, 2016 | 1 | 2016 |
| Absolute binding free energy predictions for heat shock protein 90 (Hsp90) complexes L El Khoury, J Hariyanto, D Mobley ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| D3R Grand Challenge 4: Pose prediction and affinity ranking for BACE-1 inhibitors using ligand similarity and MM-GBSA calculations L El Khoury, S Sasmal, D Mobley ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Validation of Self-Reported Inflammatory Back Pain Score Compared to Rheumatology Consultation in University Students N Ziade, F Fayad, L el-Khoury ARTHRITIS & RHEUMATOLOGY 69, 2017 | | 2017 |
| 1Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States M Amezcua, L El Khoury, L David | | |