| 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 | 27 | 2018 |
| 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 | 26 | 2016 |
| 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 | 23 | 2016 |
| 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 | 21 | 2016 |
| 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 | 20 | 2013 |
| 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 | 15 | 2017 |
| 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 | 15 | 2016 |
| 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 | 14 | 2014 |
| 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 | 13 | 2015 |
| 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 | 12 | 2017 |
| Free energy simulations for protein ligand binding and stability K El Hage, P Mondal, M Meuwly Molecular Simulation 44 (13-14), 1044-1061, 2018 | 11 | 2018 |
| 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 | 10 | 2014 |
| 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 | 7 | 2018 |
| 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 | 7 | 2017 |
| 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 | 6 | 2017 |
| 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 | 5 | 2017 |
| 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 | 3 | 2019 |
| 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 | 3 | 2018 |
| 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 | 2 | 2015 |
| 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 | 1 | 2020 |
M MeuwlyUniversity of BaselVerified email at unibas.ch
