| Year |
Citation |
Score |
| 2022 |
El Hage K, Ribaudo G, Lagardère L, Ongaro A, Kahn PH, Demange L, Piquemal JP, Zagotto G, Gresh N. Targeting the Major Groove of the Palindromic d(GGCGCC) Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. Journal of Chemical Information and Modeling. PMID 35895094 DOI: 10.1021/acs.jcim.2c00337 |
0.611 |
|
| 2020 |
El Darazi P, El Khoury L, El Hage K, Maroun RG, Hobaika Z, Piquemal JP, Gresh N. Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G/C Base-Pair. Frontiers in Chemistry. 8: 440. PMID 32637391 DOI: 10.3389/Fchem.2020.00440 |
0.643 |
|
| 2020 |
Pezzella M, El Hage K, Niesen M, Shin S, Willard AP, Meuwly M, Karplus M. Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. The Journal of Physical Chemistry. B. PMID 32589026 DOI: 10.1021/Acs.Jpcb.0C04320 |
0.672 |
|
| 2019 |
El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. Elife. 8. PMID 31219783 DOI: 10.7554/Elife.45318 |
0.645 |
|
| 2019 |
Diamantis P, El Hage K, Meuwly M. Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. The Journal of Physical Chemistry. B. PMID 30724565 DOI: 10.1021/Acs.Jpcb.8B11454 |
0.507 |
|
| 2018 |
El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size. Elife. 7. PMID 29998846 DOI: 10.7554/Elife.35560 |
0.673 |
|
| 2018 |
El Hage K, Bemish RJ, Meuwly M. From in silica to in silico: retention thermodynamics at solid-liquid interfaces. Physical Chemistry Chemical Physics : Pccp. PMID 29953146 DOI: 10.1039/C8Cp02899K |
0.519 |
|
| 2018 |
Raghunathan S, El Hage K, Desmond J, Zhang L, Meuwly M. The Role of Water in the Stability of Wild Type and Mutant Insulin Dimers. The Journal of Physical Chemistry. B. PMID 29916244 DOI: 10.1021/Acs.Jpcb.8B04448 |
0.515 |
|
| 2018 |
El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M. Erratum: Publisher's Note: "Implications of short time scale dynamics on long time processes" (Struct. Dyn. 4, 061507 (2017)]. Structural Dynamics (Melville, N.Y.). 5: 019901. PMID 29345692 DOI: 10.1063/1.5020803 |
0.706 |
|
| 2018 |
El Hage K, Mondal P, Meuwly M. Free energy simulations for protein ligand binding and stability Molecular Simulation. 44: 1044-1061. DOI: 10.1080/08927022.2017.1416115 |
0.732 |
|
| 2017 |
El Hage K, Piquemal JP, Oumata N, Meijer L, Galons H, Gresh N. 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? Acs Omega. 2: 3467-3474. PMID 30023695 DOI: 10.1021/acsomega.7b00471 |
0.636 |
|
| 2017 |
Antipov SV, Bhattacharyya S, El Hage K, Xu ZH, Meuwly M, Rothlisberger U, Vaníček J. Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches. Structural Dynamics (Melville, N.Y.). 4: 061509. PMID 29376107 DOI: 10.1063/1.4996559 |
0.521 |
|
| 2017 |
El Hage K, Brickel S, Hermelin S, Gaulier G, Schmidt C, Bonacina L, van Keulen SC, Bhattacharyya S, Chergui M, Hamm P, Rothlisberger U, Wolf JP, Meuwly M. Implications of short time scale dynamics on long time processes. Structural Dynamics (Melville, N.Y.). 4: 061507. PMID 29308419 DOI: 10.1063/1.4996448 |
0.744 |
|
| 2017 |
El Hage K, Gupta PK, Bemish RJ, Meuwly M. Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces. The Journal of Physical Chemistry Letters. PMID 28872324 DOI: 10.1021/Acs.Jpclett.7B01966 |
0.588 |
|
| 2017 |
Hédin F, El Hage K, Meuwly M. Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling. PMID 28054774 DOI: 10.1021/Acs.Jcim.6B00777 |
0.428 |
|
| 2016 |
El Hage K, Pandyarajan V, Phillips NB, Smith BJ, Menting JG, Whittaker J, Lawrence MC, Meuwly M, Weiss MA. Extending Halogen-Based Medicinal Chemistry to Proteins: Iodo-Insulin as a Case Study. The Journal of Biological Chemistry. PMID 27875310 DOI: 10.1074/Jbc.M116.761015 |
0.519 |
|
| 2016 |
Hédin F, El Hage K, Meuwly M. A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling. PMID 27438992 DOI: 10.1021/Acs.Jcim.6B00280 |
0.51 |
|
| 2016 |
El Hage K, Bereau T, Jakobsen S, Meuwly M. Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation. PMID 27158892 DOI: 10.1021/Acs.Jctc.6B00202 |
0.702 |
|
| 2015 |
El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition? Journal of Computational Chemistry. 36: 210-21. PMID 25408206 DOI: 10.1002/Jcc.23786 |
0.668 |
|
| 2014 |
El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. 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. The Journal of Physical Chemistry. A. 118: 9772-82. PMID 25230384 DOI: 10.1021/Jp5079899 |
0.659 |
|
| 2014 |
Gresh N, El Hage K, Perahia D, Piquemal JP, Berthomieu C, Berthomieu D. Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters. Journal of Computational Chemistry. 35: 2096-106. PMID 25212748 DOI: 10.1002/Jcc.23724 |
0.664 |
|
| 2013 |
El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? Journal of Computational Chemistry. 34: 1125-35. PMID 23386428 DOI: 10.1002/Jcc.23242 |
0.666 |
|
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