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Publications by Léa El Khoury
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) Using Extensive Polarizable Force Field Free-Energy Simulations
Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4
Related publications
A Specific RNA Structural Motif Mediates High Affinity Binding by the HIV-1 Nucleocapsid Protein (NCp7)
Virology
Virology
Evaluating Parametrization Protocols for Hydration Free Energy Calculations With the AMOEBA Polarizable Force Field
Journal of Chemical Theory and Computation
Theoretical Chemistry
Computer Science Applications
Physical
Calculation of Protein-Ligand Binding Free Energy by Using a Polarizable Potential
Proceedings of the National Academy of Sciences of the United States of America
Multidisciplinary
Identification of HIV-1 Inhibitors Targeting the Nucleocapsid Protein
Journal of Medicinal Chemistry
Drug Discovery
Molecular Medicine
Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable Force Field and Additive CHARMM36/CHARMM General Force Field (CGenFF)
Biophysical Journal
Biophysics
Polarizable Amoeba Force Field Metadynamics With Minimization Predicts Missing Protein Loops
Biophysical Journal
Biophysics
Examining the Stability of Β-Sheets Using the Charmm Drude Polarizable Force Field
Biophysical Journal
Biophysics
A Polarizable Reactive Force Field for Water to Enable Molecular Dynamics Simulations of Proton Transport
Journal of Chemical Physics
Medicine
Theoretical Chemistry
Astronomy
Physics
Physical
A High Affinity Binding Site for the HIV-1 Nucleocapsid Protein
Nucleic Acids Research
Genetics
