Léa El Khoury

发表

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

D. Mobley, M. Amezcua, Léa El Khoury, 2021, Journal of Computer-Aided Molecular Design.

The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir.

N. Gresh, J. Piquemal, Léa El Khoury, 2017, Biochemical and biophysical research communications.

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

N. Gresh, J. Piquemal, Krystel El Hage, 2019, Frontiers in Chemistry.

Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities

N. Gresh, J. Piquemal, Krystel El Hage, 2019, PeerJ Physical Chemistry.

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.

N. Gresh, J. Piquemal, Jean‐François Hernandez, 2017, The journal of physical chemistry. B.

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

Pengyu Y. Ren, N. Gresh, J. Piquemal, 2019, Journal of chemical theory and computation.

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

D. Mobley, M. Amezcua, Léa El Khoury, 2020, Journal of Computer-Aided Molecular Design.

D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors

D. Mobley, Léa El Khoury, Sukanya Sasmal, 2019, Journal of Computer-Aided Molecular Design.

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

Andreas Koch, David L Mobley, Leonardo Solis-Vasquez, 2019, Journal of Computer-Aided Molecular Design.

Temperature artifacts in protein structures bias ligand-binding predictions

D. Mobley, M. Fischer, Léa El Khoury, 2021, Chemical science.

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

D. Mobley, S. Rempe, Léa El Khoury, 2021, International journal of molecular sciences.

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Pengyu Y. Ren, J. Ponder, M. Sturlese, 2021, Chemical science.