Krystel El Hage
Krystel El Hage
PostDoc - University of Evry
Adresse e-mail validée de univ-evry.fr
TitreCitée parAnnée
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
242016
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
192018
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
192013
Extending Halogen-based Medicinal Chemistry to Proteins IODO-INSULIN as a CASE STUDY
K El Hage, V Pandyarajan, NB Phillips, BJ Smith, JG Menting, J Whittaker, ...
Journal of Biological Chemistry 291 (53), 27023-27041, 2016
172016
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
172016
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
152014
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
122015
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
112017
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
112016
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), 061507, 2017
102017
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
102014
Free energy simulations for protein ligand binding and stability
K El Hage, P Mondal, M Meuwly
Molecular Simulation 44 (13-14), 1044-1061, 2018
82018
Correction to 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 57 (1), 102-103, 2017
72017
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
52018
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
52017
Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches
SV Antipov, S Bhattacharyya, K El Hage, ZH Xu, M Meuwly, ...
Structural Dynamics 4 (6), 061509, 2017
42017
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
22018
Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe
K El Hage, JP Piquemal, Z Hobaika, RG Maroun, N Gresh
Chemical Physics Letters 637, 51-57, 2015
22015
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
12019
Study of the inhibition mechanism of HIV-1 integrase by diketoacids molecules
L El Khoury, Z Hobaika, K El Hage, S Fermandjian, JP Piquemal, N Gresh, ...
J Virus Erad 2 (Suppl 1), 14, 2016
12016
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