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Items where Author is "El Hage, Krystel"

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Number of items: 14.

2020

Pezzella, Marco and El Hage, Krystel and Niesen, Michiel J. M. and Shin, Sucheol and Willard, Adam P. and Meuwly, Markus and Karplus, Martin. (2020) Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. Journal of Physical Chemistry B, 124 (30). pp. 6540-6554.

2019

Diamantis, Polydefkis and El Hage, Krystel and Meuwly, Markus. (2019) Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. The Journal of Physical Chemistry B, 123 (9). pp. 1961-1972.

El Hage, Krystel and Hedin, Florent and Gupta, Prashant K. and Meuwly, Markus and Karplus, Martin. (2019) Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife, 8. e45318.

2018

El Hage, Krystel and Mondal, Padmabati and Meuwly, Markus. (2018) Free energy simulations for protein ligand binding and stability. Molecular Simulation, 44 (13-14, Special Issue: Free Energy Simulations II). pp. 1044-1061.

El Hage, Krystel and Bemish, Raymond J. and Meuwly, Markus. (2018) From in silica to in silico: retention thermodynamics at solid-liquid interfaces. Physical Chemistry Chemical Physics, 20 (27). pp. 18610-18622.

El Hage, Krystel and Brickel, Sebastian and Hermelin, Sylvain and Gaulier, Geoffrey and Schmidt, Cédric and Bonacina, Luigi and van Keulen, Siri C. and Bhattacharyya, Swarnendu and Chergui, Majed and Hamm, Peter and Rothlisberger, Ursula and Wolf, Jean-Pierre and Meuwly, Markus. (2018) Implications of short time scale dynamics on long time processes. Structural Dynamics, 4 (6). 061507.

Raghunathan, Shampa and El Hage, Krystel and Desmond, Jasmine L. and Zhang, Lixian and Meuwly, Markus. (2018) The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers. Journal of Physical Chemistry B, 122 (28). pp. 7038-7048.

El Hage, Krystel and Hédin, Florent and Gupta, Prashant K. and Meuwly, Markus and Karplus, Martin. (2018) Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size. eLife, 7. e35560.

2017

Hédin, Florent and El Hage, Krystel and Meuwly, Markus. (2017) Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling, 57 (1). pp. 102-103.

El Hage, Krystel and Gupta, Prashant Kumar and Bemish, Raymond and Meuwly, Markus. (2017) Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces. Journal of Physical Chemistry Letters, 8 (18). pp. 4600-4607.

Antipov, Sergey V. and Bhattacharyya, Swarnendu and El Hage, Krystel and Xu, Zhen-Hao and Meuwly, Markus and Rothlisberger, Ursula and Vaníček, Jiří. (2017) Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches. Structural Dynamics, 4 (6). 061509.

14 November 2016

El Hage, Krystel and Pandyarajan, Vijay and Phillips, Nelson B. and Smith, Brian J. and Menting, John G. and Whittaker, Jonathan and Lawrence, Michael C. and Meuwly, Markus and Weiss, Michael A.. (2016) Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY. Journal of Biological Chemistry, 291 (53). pp. 27023-27041.

2016

Hédin, Florent and El Hage, Krystel and Meuwly, Markus. (2016) A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. Journal of Chemical Information and Modeling, 56 (8). pp. 1479-1489.

El Hage, Krystel and Bereau, Tristan and Jakobsen, Sofie and Meuwly, Markus. (2016) Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations. Journal of Chemical Theory and Computation, 12 (7). pp. 3008-3019.

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