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ORCIDNohad Gresh
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2020 – today
- 2022
[j30]Krystel El Hage
, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh:
Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. J. Chem. Inf. Model. 62(24): 6649-6666 (2022)- 2021
- [j29]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): 86-106 (2021) - [j28]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): 1430-1446 (2021) - 2020
- [j27]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): 839-854 (2020)
2010 – 2019
- 2017
- [j26]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): 1897-1920 (2017) - 2016
- [j25]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): 494-506 (2016) - [j24]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): 2770-2782 (2016) - 2015
- [j23]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): 210-221 (2015) - [j22]Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh:
Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations. J. Comput. Chem. 36(5): 285-302 (2015) - 2014
- [j21]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): 1577-1591 (2014) - [j20]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): 2096-2106 (2014) - 2013
- [j19]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): 1125-1135 (2013) - 2011
- [j18]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): 2949-2957 (2011)
2000 – 2009
- 2007
- [j17]Celine Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon:
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. J. Comput. Chem. 28(5): 938-957 (2007) - 2005
- [j16]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): 1113-1130 (2005) - [j15]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): 1131-1147 (2005) - 2004
- [j14]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): 160-168 (2004) - [j13]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): 308 (2004) - [j12]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): 823-834 (2004) - 2003
- [j11]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): 1963-1970 (2003) - 2002
- [j10]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): 1281-1296 (2002) - 2001
- [j9]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): 1038-1047 (2001) - 2000
- [j8]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): 963-973 (2000) - [j7]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): 1011-1039 (2000)
1990 – 1999
- 1999
- [j6]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): 123-137 (1999) - [j5]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): 1379-1390 (1999) - 1996
- [j4]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): 1481-1495 (1996) - 1995
- [j3]Nohad Gresh, Walter J. Stewens, Morris Krauss:
Mono- and Poly- Ligated Complexes of Zn2+: An Ab Initio Analysis of the Metal-Ligand Interaction Energy. J. Comput. Chem. 16(7): 843-855 (1995) - [j2]Nohad Gresh:
Energetics of Zn2+ 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): 856-882 (1995) - 1991
- [j1]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): 81-94 (1991)
Coauthor Index
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