Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? - Krystel El Hage; Jean-Philip Piquemal; Zeina Hobaika; Richard G. Maroun; Nohad Gresh (J. Comput. Chem., 2013)

Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters. - Nohad Gresh; Krystel El Hage; David Perahia; Jean-Philip Piquemal; Catherine Berthomieu; Dorothée Berthomieu (J. Comput. Chem., 2014)

Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition? - Krystel El Hage; Jean-Philip Piquemal; Zeina Hobaika; Richard G. Maroun; Nohad Gresh (J. Comput. Chem., 2015)

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. - Florent Hédin; Krystel El Hage; Markus Meuwly (J. Chem. Inf. Model., 2016)

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. - Florent Hédin; Krystel El Hage; Markus Meuwly (J. Chem. Inf. Model., 2017)

Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand-Protein Binding Sites. - Krystel El Hage; Vincent Zoete (J. Chem. Inf. Model., 2019)

Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. - Krystel El Hage; Giovanni Ribaudo; Louis Lagardère; Alberto Ongaro; Philippe H. Kahn; Luc Demange; Jean-Philip Piquemal; Giuseppe Zagotto; Nohad Gresh (J. Chem. Inf. Model., 2022)