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Krystel El Hage

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size
2018 · Krystel El Hage, Florent Hédin, et al. · eLife · 87
The cooperative binding of TDP-43 to GU-rich RNA repeats antagonizes TDP-43 aggregation
2021 · Juan Carlos Rengifo-Gonzalez, Krystel El Hage, et al. · eLife · 79
Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces
2017 · Krystel El Hage, Prashant Kumar Gupta, et al. · The Journal of Physical Chemistry Letters · 35
YB-1 unwinds mRNA secondary structures in vitro and negatively regulates stress granule assembly in HeLa cells
2021 · Karina Budkina, Krystel El Hage, et al. · Nucleic Acids Research · 31
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Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation
2024 · Louis Lagardère, Lise Maurin, et al. · Journal of Chemical Theory and Computation · 30
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A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations
2016 · Florent Hédin, Krystel El Hage, et al. · Journal of Chemical Information and Modeling · 30
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Implications of short time scale dynamics on long time processes
2017 · Krystel El Hage, Sebastian Brickel, et al. · Structural Dynamics · 29
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Extending Halogen-based Medicinal Chemistry to Proteins
2016 · Krystel El Hage, Vijay Pandyarajan, et al. · Journal of Biological Chemistry · 28
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations
2016 · Krystel El Hage, Tristan Bereau, et al. · Journal of Chemical Theory and Computation · 27
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Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time
2016 · Luke MacAleese, Sylvain Hermelin, et al. · Journal of the American Chemical Society · 26
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Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
2013 · Krystel El Hage, Jean‐Philip Piquemal, et al. · Journal of Computational Chemistry · 26
Lin28, a major translation reprogramming factor, gains access to YB-1-packaged mRNA through its cold-shock domain
2021 · Anastasiia Samsonova, Krystel El Hage, et al. · Communications Biology · 25
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The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers
2018 · Shampa Raghunathan, Krystel El Hage, et al. · The Journal of Physical Chemistry B · 25
Identification of a small molecule splicing inhibitor targeting UHM domains
2021 · Asaki Kobayashi, Marie‐Jeanne Clément, et al. · FEBS Journal · 24
Free energy simulations for protein ligand binding and stability
2018 · Krystel El Hage, Padmabati Mondal, et al. · Molecular Simulation · 23
Targeting RNA:protein interactions with an integrative approach leads to the identification of potent YBX1 inhibitors
2023 · Krystel El Hage, Nicolas Babault, et al. · eLife · 22
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin
2020 · Marco Pezzella, Krystel El Hage, et al. · The Journal of Physical Chemistry B · 22
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From in silica to in silico : retention thermodynamics at solid–liquid interfaces
2018 · Krystel El Hage, Raymond J. Bemish, et al. · Physical Chemistry Chemical Physics · 20
Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics
2014 · Krystel El Hage, Jean-Philip Piquemal, et al. · The Journal of Physical Chemistry A · 18
Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitors
2025 · Narjes Ansari, Chengwen Liu, et al. · Communications Biology · 16
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Could the “Janus‐like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?
2014 · Krystel El Hage, Jean‐Philip Piquemal, et al. · Journal of Computational Chemistry · 16
Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'
2019 · Krystel El Hage, Florent Hédin, et al. · eLife · 12
A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back to Conjugation-Induced Stiffenings/Loosenings of Rotational Barriers?
2017 · Krystel El Hage, Jean-Philip Piquemal, et al. · ACS Omega · 12
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters
2014 · Nohad Gresh, Krystel El Hage, et al. · Journal of Computational Chemistry · 11
Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations
2017 · Florent Hédin, Krystel El Hage, et al. · Journal of Chemical Information and Modeling · 7
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Works count: 82
Citation count: 719
H-index: 18
I10-index: 24
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