List of works - Krystel El Hage

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?

scientific article published on 12 July 2017

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

scientific article published on 20 July 2016

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

scientific article published on 5 January 2017

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

scientific article published on 05 February 2013

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

scientific article published on 18 November 2014

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

scientific article published on 21 February 2019

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

scientific article published on 12 January 2018

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

scientific article published on 01 July 2018

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

scientific article published on 06 June 2016

Implications of short time scale dynamics on long time processes.

scientific article published in November 2017

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces

scientific article published on 5 September 2017

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

scientific article published on 11 September 2014

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.

scientific article published on 20 June 2019

Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand-Protein Binding Sites

scientific article published on 12 November 2019

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

scientific article published on 6 October 2014

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

scientific article published on 03 July 2018

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