Nohad Gresh

Publication Activity (10 Years)

Years Active: 1991-2022
Publications (10 Years): 9

Top Topics

Molecular Structure

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh
Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. J. Chem. Inf. Model. 62 (24) (2022)
Karolina Kwapien, Laurent Gavara, Jean-Denis Docquier, Dorothée Berthomieu, Jean-François Hernandez, Nohad Gresh
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. J. Comput. Chem. 42 (2) (2021)
Nohad Gresh, David Perahia
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. J. Comput. Chem. 42 (20) (2021)
Marion Devillers, Jean-Philip Piquemal, Laurent Salmon, Nohad Gresh
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. J. Comput. Chem. 41 (8) (2020)
Lea El-Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. J. Comput. Chem. 38 (22) (2017)
Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon
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. J. Comput. Chem. 37 (32) (2016)
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
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. J. Comput. Chem. 37 (5) (2016)
Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
) for large-scale polarizable molecular mechanics/dynamics simulations. J. Comput. Chem. 36 (5) (2015)
Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition? J. Comput. Chem. 36 (4) (2015)
Michael Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. J. Comput. Chem. 35 (21) (2014)
Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, Dorothée Berthomieu
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters. J. Comput. Chem. 35 (29) (2014)
Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? J. Comput. Chem. 34 (13) (2013)
Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. J. Comput. Chem. 32 (14) (2011)
Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon
studied by polarizable molecular mechanics and quantum mechanics. J. Comput. Chem. 28 (5) (2007)
Jens Antony, Jean-Philip Piquemal, Nohad Gresh
Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. J. Comput. Chem. 26 (11) (2005)
Nohad Gresh, Jean-Philip Piquemal, Morris Krauss
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. J. Comput. Chem. 26 (11) (2005)
Nohad Gresh, Gen-Bin Shi
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. J. Comput. Chem. 25 (2) (2004)
Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. 25 (2) (2004)
Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub
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. J. Comput. Chem. 25 (6) (2004)
Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. 24 (16) (2003)
Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield, Rogert Bauer
Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics. J. Comput. Chem. 23 (13) (2002)
Gilles Tiraboschi, Marie-Claude Fournié-Zaluski, Bernard-Pierre Roques, Nohad Gresh
Intramolecular chelation of Zn2+ by - and -mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability. J. Comput. Chem. 22 (10) (2001)
Francoise Rogalewicz, Gilles Ohanessian, Nohad Gresh
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations. J. Comput. Chem. 21 (11) (2000)
Gilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen, David W. Deerfield
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. J. Comput. Chem. 21 (12) (2000)
Gilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh
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. J. Comput. Chem. 20 (13) (1999)
Nohad Gresh, Martine Perrée-fauvet
Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation. J. Comput. Aided Mol. Des. 13 (2) (1999)
Nohad Gresh, David R. Garmer
Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation. J. Comput. Chem. 17 (12) (1996)
Nohad Gresh
Binding to a Series of Biologically Relecant Ligands: A Molecular Mechanics Investigation Grounded on Ab Initio Self-Consistent Field Supermolecular Computations. J. Comput. Chem. 16 (7) (1995)
Nohad Gresh, Walter J. Stewens, Morris Krauss
: An Ab Initio Analysis of the Metal-Ligand Interaction Energy. J. Comput. Chem. 16 (7) (1995)
Ioannis N. Demetropoulos, Nohad Gresh
A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin. J. Comput. Aided Mol. Des. 5 (2) (1991)