A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin. - Ioannis N. Demetropoulos; Nohad Gresh (J. Comput. Aided Mol. Des., 1991)

Energetics of Zn2+ Binding to a Series of Biologically Relecant Ligands: A Molecular Mechanics Investigation Grounded on Ab Initio Self-Consistent Field Supermolecular Computations. - Nohad Gresh (J. Comput. Chem., 1995)

Mono- and Poly- Ligated Complexes of Zn2+: An Ab Initio Analysis of the Metal-Ligand Interaction Energy. - Nohad Gresh; Walter J. Stewens; Morris Krauss (J. Comput. Chem., 1995)

Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation. - Nohad Gresh; David R. Garmer (J. Comput. Chem., 1996)

Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation. - Nohad Gresh; Martine Perrée-fauvet (J. Comput. Aided Mol. Des., 1999)

Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects. - Gilles Tiraboschi; Bernard-Pierre Roques; Nohad Gresh (J. Comput. Chem., 1999)

Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations. - Francoise Rogalewicz; Gilles Ohanessian; Nohad Gresh (J. Comput. Chem., 2000)

Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands. - Gilles Tiraboschi; Nohad Gresh; Claude Giessner-Prettre; Lee G. Pedersen; David W. Deerfield (J. Comput. Chem., 2000)

Intramolecular chelation of Zn2+ by - and -mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability. - Gilles Tiraboschi; Marie-Claude Fournié-Zaluski; Bernard-Pierre Roques; Nohad Gresh (J. Comput. Chem., 2001)

Binding of D- and L-captopril inhibitors to metallo–lactamase studied by polarizable molecular mechanics and quantum mechanics. - Jens Antony; Nohad Gresh; Lars Olsen; Lars Hemmingsen; Christopher J. Schofield; Rogert Bauer (J. Comput. Chem., 2002)

Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. - Nohad Gresh; Sherif A. Kafafi; Jean-François Truchon; Dennis R. Salahub (J. Comput. Chem., 2004)

Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation. - Nohad Gresh; Gen-Bin Shi (J. Comput. Chem., 2004)

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. - Jean-Philip Piquemal; Benjamin Williams-Hubbard; Natalie Fey; Robert J. Deeth; Nohad Gresh; Claude Giessner-Prettre (J. Comput. Chem., 2004)

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. - Jens Antony; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2005)

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. - Nohad Gresh; Jean-Philip Piquemal; Morris Krauss (J. Comput. Chem., 2005)

Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics. - Celine Roux; Nohad Gresh; Lalith E. Perera; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2007)

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. - Robin Chaudret; Nohad Gresh; Olivier Parisel; Jean-Philip Piquemal (J. Comput. Chem., 2011)

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)

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. - Michael Devereux; Nohad Gresh; Jean-Philip Piquemal; Markus Meuwly (J. Comput. Chem., 2014)

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)

Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations. - Todor Dudev; Mike Devereux; Markus Meuwly; Carmay Lim; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2015)

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)

Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown. - Nohad Gresh; David Perahia; Benoit de Courcy; Johanna Foret; Celine Roux; Lea El-Khoury; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2016)

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. - Christophe Narth; Louis Lagardère; Étienne Polack; Nohad Gresh; Qiantao Wang; David R. Bell; Joshua A. Rackers; Jay W. Ponder; Pengyu Y. Ren; Jean-Philip Piquemal (J. Comput. Chem., 2016)

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. - Lea El-Khoury; Sehr Naseem-Khan; Karolina Kwapien; Zeina Hobaika; Richard G. Maroun; Jean-Philip Piquemal; Nohad Gresh (J. Comput. Chem., 2017)

Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. - Marion Devillers; Jean-Philip Piquemal; Laurent Salmon; Nohad Gresh (J. Comput. Chem., 2020)

Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules - Preliminary validations of a polarizable potential by ab initio quantum chemistry. - Nohad Gresh; David Perahia (J. Comput. Chem., 2021)

Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1, 2, 4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC. - Karolina Kwapien; Laurent Gavara; Jean-Denis Docquier; Dorothée Berthomieu; Jean-François Hernandez; Nohad Gresh (J. Comput. Chem., 2021)

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)

AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1. - Dina El Ahdab; Louis Lagardère; Zeina Hobaika; Théo Jaffrelot Inizan; Frédéric Célerse; Nohad Gresh; Richard G. Maroun; Jean-Philip Piquemal (J. Chem. Inf. Model., 2025)