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Krystel El Hage
Krystel El Hage
Qubit Pharmaceuticals
Verified email at qubit-pharmaceuticals.com
Title
Cited by
Cited by
Year
Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size
K El Hage, F Hedin, PK Gupta, M Meuwly, M Karplus
Elife 7, e35560, 2018
752018
The cooperative binding of TDP-43 to GU-rich RNA repeats antagonizes TDP-43 aggregation
JC Rengifo-Gonzalez, K El Hage, MJ Clément, E Steiner, V Joshi, ...
Elife 10, e67605, 2021
422021
Implications of short time scale dynamics on long time processes
K El Hage, S Brickel, S Hermelin, G Gaulier, C Schmidt, L Bonacina, ...
Structural Dynamics 4 (6), 2017
332017
Extending halogen-based medicinal chemistry to proteins
K El Hage, V Pandyarajan, NB Phillips, BJ Smith, JG Menting, J Whittaker, ...
Journal of Biological Chemistry 291 (53), 27023-27041, 2016
332016
A toolkit to fit nonbonded parameters from and for condensed phase simulations
F Hédin, K El Hage, M Meuwly
Journal of chemical information and modeling 56 (8), 1479-1489, 2016
332016
Molecular mechanisms underlying solute retention at heterogeneous interfaces
K El Hage, PK Gupta, R Bemish, M Meuwly
The Journal of Physical Chemistry Letters 8 (18), 4600-4607, 2017
282017
The role of water in the stability of wild-type and mutant insulin dimers
S Raghunathan, K El Hage, JL Desmond, L Zhang, M Meuwly
The Journal of Physical Chemistry B 122 (28), 7038-7048, 2018
272018
Impact of quadrupolar electrostatics on atoms adjacent to the sigma-hole in condensed-phase simulations
K El Hage, T Bereau, S Jakobsen, M Meuwly
Journal of chemical theory and computation 12 (7), 3008-3019, 2016
272016
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
KE Hage, JP Piquemal, Z Hobaika, RG Maroun, N Gresh
Journal of computational chemistry 34 (13), 1125-1135, 2013
232013
Sequential proton coupled electron transfer (PCET): Dynamics observed over 8 orders of magnitude in time
L MacAleese, S Hermelin, KE Hage, P Chouzenoux, A Kulesza, ...
Journal of the American Chemical Society 138 (13), 4401-4407, 2016
222016
Water dynamics around proteins: T-and R-states of hemoglobin and melittin
M Pezzella, K El Hage, MJM Niesen, S Shin, AP Willard, M Meuwly, ...
The Journal of Physical Chemistry B 124 (30), 6540-6554, 2020
212020
Free energy simulations for protein ligand binding and stability
K El Hage, P Mondal, M Meuwly
Molecular Simulation 44 (13-14), 1044-1061, 2018
172018
Lin28, a major translation reprogramming factor, gains access to YB-1-packaged mRNA through its cold-shock domain
A Samsonova, K El Hage, B Desforges, V Joshi, MJ Clément, G Lambert, ...
Communications biology 4 (1), 359, 2021
162021
Substituent-modulated affinities of halobenzene derivatives to the HIV-1 integrase recognition site. Analyses of the interaction energies by parallel quantum chemical and …
K El Hage, JP Piquemal, Z Hobaika, RG Maroun, N Gresh
The journal of physical chemistry A 118 (41), 9772-9782, 2014
162014
Response to comment on'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'
K El Hage, F Hedin, PK Gupta, M Meuwly, M Karplus
Elife 8, e45318, 2019
152019
From in silica to in silico: retention thermodynamics at solid–liquid interfaces
K El Hage, RJ Bemish, M Meuwly
Physical Chemistry Chemical Physics 20 (27), 18610-18622, 2018
152018
Could the “Janus‐like” properties of the halobenzene CX bond (X Cl, Br) be leveraged to enhance molecular recognition?
K El Hage, JP Piquemal, Z Hobaika, RG Maroun, N Gresh
Journal of Computational Chemistry 36 (4), 210-221, 2015
152015
YB-1 unwinds mRNA secondary structures in vitro and negatively regulates stress granule assembly in HeLa cells
K Budkina, K El Hage, MJ Clément, B Desforges, A Bouhss, V Joshi, ...
Nucleic acids research 49 (17), 10061-10081, 2021
142021
Polarizable molecular mechanics studies of Cu (I)/Zn (II) superoxide dismutase: Bimetallic binding site and structured waters
N Gresh, K El Hage, D Perahia, JP Piquemal, C Berthomieu, ...
Journal of Computational Chemistry 35 (29), 2096-2106, 2014
132014
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 …
K El Hage, JP Piquemal, N Oumata, L Meijer, H Galons, N Gresh
ACS omega 2 (7), 3467-3474, 2017
112017
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