Nohad Gresh - RankMe

31 papers Journal 31

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1. J. Chem. Inf. Model. Dina El Ahdab, Louis Lagardère, Zeina Hobaika, Théo Jaffrelot Inizan, Frédéric Célerse, Nohad Gresh, Richard G. Maroun, Jean-Philip Piquemal
2022	J	`jnl`	Targeting the Major Groove of the Palindromic d(GGCGCC) J. Chem. Inf. Model. Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh
2021	J	`jnl`	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. Karolina Kwapien, Laurent Gavara, Jean-Denis Docquier, Dorothée Berthomieu, Jean-François Hernandez, Nohad Gresh
2021	J	`jnl`	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. Nohad Gresh, David Perahia
2020	J	`jnl`	Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. J. Comput. Chem. Marion Devillers, Jean-Philip Piquemal, Laurent Salmon, Nohad Gresh
2017	J	`jnl`	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. Lea El-Khoury, Sehr Naseem-Khan, Karolina Kwapien, Zeina Hobaika, Richard G. Maroun, Jean-Philip Piquemal, Nohad Gresh
2016	J	`jnl`	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. Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon
2016	J	`jnl`	Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. J. Comput. Chem. 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
2015	J	`jnl`	Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition? J. Comput. Chem. Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
2015	J	`jnl`	Quantum-chemistry based calibration of the alkali metal cation series (Li J. Comput. Chem. Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
2014	J	`jnl`	A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. J. Comput. Chem. Michael Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly
2014	J	`jnl`	Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters. J. Comput. Chem. Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, Dorothée Berthomieu
2013	J	`jnl`	Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds? J. Comput. Chem. Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh
2011	J	`jnl`	Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. J. Comput. Chem. Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal
2007	J	`jnl`	Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from J. Comput. Chem. Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon
2005	J	`jnl`	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. Jens Antony, Jean-Philip Piquemal, Nohad Gresh
2005	J	`jnl`	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. Nohad Gresh, Jean-Philip Piquemal, Morris Krauss
2004	J	`jnl`	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. Nohad Gresh, Gen-Bin Shi
2004	J	`jnl`	Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
2004	J	`jnl`	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. Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub
2003	J	`jnl`	Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. J. Comput. Chem. Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
2002	J	`jnl`	Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics. J. Comput. Chem. Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield, Rogert Bauer
2001	J	`jnl`	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. Gilles Tiraboschi, Marie-Claude Fournié-Zaluski, Bernard-Pierre Roques, Nohad Gresh
2000	J	`jnl`	Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations. J. Comput. Chem. Francoise Rogalewicz, Gilles Ohanessian, Nohad Gresh
2000	J	`jnl`	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. Gilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen, David W. Deerfield
1999	J	`jnl`	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. Gilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh
1999	J	`jnl`	Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation. J. Comput. Aided Mol. Des. Nohad Gresh, Martine Perrée-fauvet
1996	J	`jnl`	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. Nohad Gresh, David R. Garmer
1995	J	`jnl`	Energetics of Zn J. Comput. Chem. Nohad Gresh
1995	J	`jnl`	Mono- and Poly- Ligated Complexes of Zn J. Comput. Chem. Nohad Gresh, Walter J. Stewens, Morris Krauss
1991	J	`jnl`	A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin. J. Comput. Aided Mol. Des. Ioannis N. Demetropoulos, Nohad Gresh