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L. El Khoury · SciRah

Researcher profile · Semantic Scholar

L. El Khoury

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L. El Khoury — researcher profile on SciRah

h-index: 8
Works: 16
Citations: 241

Most-cited papers

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, Sukanya Sasmal, Jerome Eberhardt +6 more
2019Journal of Computer-Aided Molecular Design62 citations Open access
Semantic Scholar
SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
Martin Amezcua, L. El Khoury, D. Mobley
2020Journal of Computer-Aided Molecular Design57 citations Open access
Semantic Scholar
Temperature artifacts in protein structures bias ligand-binding predictions
S. Bradford, L. El Khoury, Yun-Hui Ge, Meghan Osato +2 more
2021Chemical Science31 citations Open access
Semantic Scholar
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation
L. El Khoury, Zhifeng Jing, Alberto Cuzzolin, A. Deplano +31 more
2021Chemical Science28 citations Open access
Semantic Scholar
D3R Grand Challenge 4: Ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors
Sukanya Sasmal, L. El Khoury, D. Mobley
2019Journal of Computer-Aided Molecular Design16 citations Open access
Semantic Scholar
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.
Karolina Kwapien, Mirna Damergi, S. Nader, L. El Khoury +7 more
2017Journal of Physical Chemistry B12 citations
Semantic Scholar
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, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika +3 more
2017Journal of Computational Chemistry10 citations Open access
Semantic Scholar
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site
L. El Khoury, D. Mobley, Dong-Mei Ye, S. Rempe
2021International Journal of Molecular Sciences8 citations Open access
Semantic Scholar
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
L. El Khoury, Frédéric Célerse, Louis Lagardère, Luc-Henri Jolly +7 more
2019Journal of Chemical Theory and Computation7 citations Open access
Semantic Scholar
The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir.
L. El Khoury, Jean-Philip Piquemal, S. Fermandjian, R. Maroun +2 more
2017Biochemical and Biophysical Research Communications - BBRC5 citations Open access
Semantic Scholar
Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair
Perla El Darazi, L. El Khoury, Krystel El-Hage, R. Maroun +3 more
2019Frontiers in Chemistry2 citations Open access
Semantic Scholar
Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities
L. El Khoury, Krystel El-Hage, Jean-Philip Piquemal, S. Fermandjian +3 more
2019PeerJ Physical Chemistry2 citations Open access
Semantic Scholar
Chlorine-Initiated Oxidation of Limonene under Simulated Indoor and Outdoor Lighting Conditions
P. Abue, Mrinali Modi, L. El Khoury, L. Hildebrandt Ruiz
2025ACS ES&T Air1 citations
Semantic Scholar
Seasonal Variation in Volatile Organic Compound Emissions and Secondary Organic Aerosol Formation from Unconventional Oil and Gas Development in the Eagle Ford Shale
K. Konon, L. El Khoury, E. Deveraux, Chun-Ying Chao +10 more
2026Atmospheric Environment0 citations Open access
Semantic Scholar
Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4
L. El Khoury, D. Santos-Martins, Sukanya Sasmal, Jerome Eberhardt +6 more
20190 citations Open access
Semantic Scholar
Postharvest technology transfer: Capacity building
M. El-Fadel, L. El Khoury, S. Srour, L. Abi-Esber +2 more
20080 citations
Semantic Scholar

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