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1

The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers

Raghunathan, Shampa, El Hage, Krystel, Desmond, Jasmine L., Zhang, Lixian, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2018

Language:

english

File:

PDF, 3.18 MB

english, 2018

2

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

El Hage, Krystel, Hédin, Florent, Gupta, Prashant K, Meuwly, Markus, Karplus, Martin

Journal:

Year:

2018

Language:

english

File:

PDF, 4.53 MB

english, 2018

3

Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?

Hage, Krystel El, Piquemal, Jean-Philip, Hobaika, Zeina, Maroun, Richard G., Gresh, Nohad

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 2.52 MB

english, 2013

4

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

El Hage, Krystel, Piquemal, Jean-Philip, Hobaika, Zeina, Maroun, Richard G., Gresh, Nohad

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.01 MB

english, 2014

5

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

Hédin, Florent, El Hage, Krystel, Meuwly, Markus

Journal:

Journal of Chemical Information and Modeling

Year:

2016

Language:

english

File:

PDF, 1.46 MB

english, 2016

6

Extending Halogen-Based Medicinal Chemistry to Proteins: Iodo-Insulin as a Case Study

El Hage, Krystel, Pandyarajan, Vijay, Phillips, Nelson B., Smith, Brian J., Menting, John G., Whittaker, Jonathan, Lawrence, Michael C., Meuwly, Markus, Weiss, Michael A.

Journal:

Journal of Biological Chemistry

Year:

2016

Language:

english

File:

PDF, 2.42 MB

english, 2016

7

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?

El Hage, Krystel, Piquemal, Jean-Philip, Oumata, Nassima, Meijer, Laurent, Galons, Hervé, Gresh, Nohad

Journal:

Year:

2017

Language:

english

File:

PDF, 5.75 MB

english, 2017

8

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin

Pezzella, Marco, El Hage, Krystel, Niesen, Michiel, Shin, Sucheol, Willard, Adam P., Meuwly, Markus, Karplus, Martin

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 7.65 MB

2020

9

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

El Hage, Krystel, Bereau, Tristan, Jakobsen, Sofie, Meuwly, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 3.19 MB

english, 2016

10

Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin

Diamantis, Polydefkis, El Hage, Krystel, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2019

Language:

english

File:

PDF, 5.97 MB

english, 2019

11

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Antipov, Sergey V., Bhattacharyya, Swarnendu, El Hage, Krystel, Xu, Zhen-Hao, Meuwly, Markus, Rothlisberger, Ursula, Vaníček, Jiří

Journal:

Structural Dynamics

Year:

2017

Language:

english

File:

PDF, 3.97 MB

english, 2017

12

Publisher's Note: “Implications of short time scale dynamics on long time processes” (Struct. Dyn. 4, 061507 (2017)]

El Hage, Krystel, Brickel, Sebastian, Hermelin, Sylvain, Gaulier, Geoffrey, Schmidt, Cédric, Bonacina, Luigi, van Keulen, Siri C., Bhattacharyya, Swarnendu, Chergui, Majed, Hamm, Peter, Rothlisberger,

Journal:

Structural Dynamics

Year:

2018

Language:

english

File:

PDF, 54 KB

english, 2018

13

Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters

Gresh, Nohad, El Hage, Krystel, Perahia, David, Piquemal, Jean-Philip, Berthomieu, Catherine, Berthomieu, Dorothée

Journal:

Journal of Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 928 KB

english, 2014

14

Could the “Janus-like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?

El Hage, Krystel, Piquemal, Jean-Philip, Hobaika, Zeina, Maroun, Richard G., Gresh, Nohad

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 863 KB

english, 2015

15

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

El Darazi, Perla, El Khoury, LÃ©a, El Hage, Krystel, Maroun, Richard G., Hobaika, Zeina, Piquemal, Jean-Philip, Gresh, Nohad

Journal:

Frontiers in Chemistry

Year:

2020

File:

PDF, 1.17 MB

2020

16

Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe

El Hage, Krystel, Piquemal, Jean-Philip, Hobaika, Zeina, Maroun, Richard G., Gresh, Nohad

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.26 MB

english, 2015

17

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces

El Hage, Krystel, Gupta, Prashant Kumar, Bemish, Raymond, Meuwly, Markus

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 6.06 MB

english, 2017

18

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

Hédin, Florent, El Hage, Krystel, Meuwly, Markus

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 343 KB

english, 2017

19

From in silica to in silico : retention thermodynamics at solid–liquid interfaces

El Hage, Krystel, Bemish, Raymond J., Meuwly, Markus

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 8.27 MB

english, 2018

20

Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin

Diamantis, Polydefkis, El Hage, Krystel, Meuwly, Markus

Journal:

Journal of Physical Chemistry B

Year:

2019

File:

PDF, 5.97 MB

2019

21

Free energy simulations for protein ligand binding and stability

El Hage, Krystel, Mondal, Padmabati, Meuwly, Markus

Journal:

Molecular Simulation

Year:

2018

Language:

english

File:

PDF, 4.68 MB

english, 2018

22

Implications of short time scale dynamics on long time processes

El Hage, Krystel, Brickel, Sebastian, Hermelin, Sylvain, Gaulier, Geoffrey, Schmidt, Cédric, Bonacina, Luigi, van Keulen, Siri C., Bhattacharyya, Swarnendu, Chergui, Majed, Hamm, Peter, Rothlisberger,

Journal:

Structural Dynamics

Year:

2017

Language:

english

File:

PDF, 7.46 MB

english, 2017

23

Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time.

MacAleese, Luke, Hermelin, Sylvain, El Hage, Krystel, Chouzenoux, Pierre, Kulesza, Alexander, Antoine, Rodolphe, Bonacina, Luigi, Meuwly, Markus, Wolf, Jean-Pierre, Dugourd, Philippe

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 805 KB

english, 2016

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