Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
El Khoury, Léa, Santos-Martins, Diogo, Sasmal, Sukanya, Eberhardt, Jérôme, Bianco, Giulia, Ambrosio, Francesca Alessandra, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Mobley, David L.
Published in Journal of computer-aided molecular design (01.12.2019)
Published in Journal of computer-aided molecular design (01.12.2019)
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Journal Article
Temperature artifacts in protein structures bias ligand-binding predictions
Bradford, Shanshan Y. C, El Khoury, Léa, Ge, Yunhui, Osato, Meghan, Mobley, David L, Fischer, Marcus
Published in Chemical science (Cambridge) (01.09.2021)
Published in Chemical science (Cambridge) (01.09.2021)
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Journal Article
Reconciling NMR Structures of the HIV‑1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
El Khoury, Léa, Célerse, Frédéric, Lagardère, Louis, Jolly, Luc-Henri, Derat, Etienne, Hobaika, Zeina, Maroun, Richard G, Ren, Pengyu, Bouaziz, Serge, Gresh, Nohad, Piquemal, Jean-Philip
Published in Journal of chemical theory and computation (14.04.2020)
Published in Journal of chemical theory and computation (14.04.2020)
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Journal Article
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site
El Khoury, Léa, Mobley, David L, Ye, Dongmei, Rempe, Susan B
Published in International journal of molecular sciences (23.11.2021)
Published in International journal of molecular sciences (23.11.2021)
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Journal Article
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
Gresh, Nohad, Perahia, David, de Courcy, Benoit, Foret, Johanna, Roux, Céline, El-Khoury, Lea, Piquemal, Jean-Philip, Salmon, Laurent
Published in Journal of computational chemistry (15.12.2016)
Published in Journal of computational chemistry (15.12.2016)
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Journal Article
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
Kwapien, Karolina, Damergi, Mirna, Nader, Serge, El Khoury, Léa, Hobaika, Zeina, Maroun, Richard G, Piquemal, Jean-Philip, Gavara, Laurent, Berthomieu, Dorothée, Hernandez, Jean-François, Gresh, Nohad
Published in The journal of physical chemistry. B (06.07.2017)
Published in The journal of physical chemistry. B (06.07.2017)
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Journal Article
B-Cell Lymphoblastic Lymphoma in Relapse Presenting as a Uterine Mass: A Case Report and Review of Literature
Abou Chakra, Rim, Najib, Bernard, Abdallah, Wael, Akiki, Mira, El Khoury, Lea, Atoui, Ali, Moubarak, Malak, Atallah, David
Published in Case reports in oncology (17.06.2021)
Published in Case reports in oncology (17.06.2021)
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Journal Article
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 Breast
Nehmeh, William A, Derienne, Joseph, El Khoury, Léa, Kassar, Serge, Track-Smayra, Viviane, Noun, Roger, Chakhtoura, Ghassan
Published in The American journal of case reports (08.04.2021)
Published in The American journal of case reports (08.04.2021)
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Journal Article
Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair
El Darazi, Perla, El Khoury, Léa, El Hage, Krystel, Maroun, Richard G., Hobaika, Zeina, Piquemal, Jean-Philip, Gresh, Nohad
Published in Frontiers in chemistry (19.06.2020)
Published in Frontiers in chemistry (19.06.2020)
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Journal Article
Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities
Léa El Khoury, Krystel El Hage, Jean-Philip Piquemal, Serge Fermandjian, Richard G. Maroun, Nohad Gresh, Zeina Hobaika
Published in PeerJ physical chemistry (02.12.2019)
Published in PeerJ physical chemistry (02.12.2019)
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Journal Article
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation
El Khoury, Léa, Jing, Zhifeng, Cuzzolin, Alberto, Deplano, Alessandro, Loco, Daniele, Sattarov, Boris, Hédin, Florent, Wendeborn, Sebastian, Ho, Chris, El Ahdab, Dina, Jaffrelot Inizan, Theo, Sturlese, Mattia, Sosic, Alice, Volpiana, Martina, Lugato, Angela, Barone, Marco, Gatto, Barbara, Macchia, Maria Ludovica, Bellanda, Massimo, Battistutta, Roberto, Salata, Cristiano, Kondratov, Ivan, Iminov, Rustam, Khairulin, Andrii, Mykhalonok, Yaroslav, Pochepko, Anton, Chashka-Ratushnyi, Volodymyr, Kos, Iaroslava, Moro, Stefano, Montes, Matthieu, Ren, Pengyu, Ponder, Jay W, Lagardère, Louis, Piquemal, Jean-Philip, Sabbadin, Davide
Published in Chemical science (Cambridge) (30.03.2022)
Published in Chemical science (Cambridge) (30.03.2022)
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Journal Article
The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir
El Khoury, Léa, Piquemal, Jean-Philip, Fermandjian, Serge, Maroun, Richard G., Gresh, Nohad, Hobaika, Zeina
Published in Biochemical and biophysical research communications (01.07.2017)
Published in Biochemical and biophysical research communications (01.07.2017)
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Journal Article
Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions
El Khoury, Léa, Naseem‐Khan, Sehr, Kwapien, Karolina, Hobaika, Zeina, Maroun, Richard G., Piquemal, Jean‐Philip, Gresh, Nohad
Published in Journal of computational chemistry (15.08.2017)
Published in Journal of computational chemistry (15.08.2017)
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Journal Article
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation
Léa El Khoury, Jing, Zhifeng, Cuzzolin, Alberto, Deplano, Alessandro, Loco, Daniele, Sattarov, Boris, Hédin, Florent, Wendeborn, Sebastian, Ho, Chris, Dina El Ahdab, Inizan, Theo Jaffrelot, Sturlese, Mattia, Sosic, Alice, Volpiana, Martina, Lugato, Angela, Barone, Marco, Gatto, Barbara, Macchia, Maria Ludovica, Bellanda, Massimo, Battistutta, Roberto, Salata, Cristiano, Kondratov, Ivan, Iminov, Rustam, Khairulin, Andrii, Mykhalonok, Yaroslav, Pochepko, Anton, Chashka-Ratushnyi, Volodymyr, Kos, Iaroslava, Moro, Stefano, Montes, Matthieu, Ren, Pengyu, Ponder, Jay W, Lagardère, Louis, Jean-Philip Piquemal, Sabbadin, Davide
Published in Chemical science (Cambridge) (30.03.2022)
Published in Chemical science (Cambridge) (30.03.2022)
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Journal Article
Successful treatment of pediatric keratosis lichenoides chronica with narrow‐band UVB phototherapy: A case report and literature review
Merhy, Reine, Afiouni, Rym, Sarkis, Anne-Sophie, Matar, Stephanie, Kaikati, Jerome, El Khoury, Lea, Ghosn, Samer, Tomb, Roland
Published in Photodermatology, photoimmunology & photomedicine (01.11.2021)
Published in Photodermatology, photoimmunology & photomedicine (01.11.2021)
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Journal Article