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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Léa El Khoury

5 results in Authors: Léa El Khoury

Theoretical and Computational Chemistry

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

Sukanya Sasmal, Léa El Khoury, David Mobley

Version 2 posted 18 September 2019

698

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Theoretical and Computational Chemistry

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérome Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David Mobley

Version 1 posted 24 June 2019

1,468

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Biological and Medicinal Chemistry

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Léa El Khoury, Frédéric Célerse, Louis Lagardere, Luc-Henri Jolly, Étienne Derat, Zeina Hobaika, Richard G. Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal

Version 3 posted 28 February 2020

893

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Theoretical and Computational Chemistry

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Martin Amezcua, Léa El Khoury, David Mobley

Version 2 posted 17 November 2020

882

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1

Citations

Physical Chemistry

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe

Version 1 posted 15 February 2021

211

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