Nohad Gresh
Orcid: 0000-0001-7174-2907
According to our database1,
Nohad Gresh
authored at least 29 papers
between 1991 and 2022.
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Bibliography
2022
Targeting the Major Groove of the Palindromic d(GGCGCC)<sub>2</sub> Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators.
J. Chem. Inf. Model., 2022
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.
J. Comput. Chem., 2021
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., 2021
2020
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase.
J. Comput. Chem., 2020
2017
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., 2017
2016
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
J. Comput. Chem., 2016
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., 2016
2015
Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition?
J. Comput. Chem., 2015
Quantum-chemistry based calibration of the alkali metal cation series (Li<sup>+</sup>-Cs<sup>+</sup>) for large-scale polarizable molecular mechanics/dynamics simulations.
J. Comput. Chem., 2015
2014
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters.
J. Comput. Chem., 2014
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.
J. Comput. Chem., 2014
2013
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
J. Comput. Chem., 2013
2011
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes.
J. Comput. Chem., 2011
2007
Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from <i>Candida albicans</i> studied by polarizable molecular mechanics and quantum mechanics.
J. Comput. Chem., 2007
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.
J. Comput. Chem., 2005
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., 2005
2004
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.
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.
J. Comput. Chem., 2004
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., 2004
2002
Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics.
J. Comput. Chem., 2002
2001
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., 2001
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.
J. Comput. Chem., 2000
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations.
J. Comput. Chem., 2000
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.
J. Comput. Chem., 1999
Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation.
J. Comput. Aided Mol. Des., 1999
1996
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., 1996
1995
Mono- and Poly- Ligated Complexes of Zn<sup>2+</sup>: An Ab Initio Analysis of the Metal-Ligand Interaction Energy.
J. Comput. Chem., 1995
Energetics of Zn<sup>2+</sup> Binding to a Series of Biologically Relecant Ligands: A Molecular Mechanics Investigation Grounded on Ab Initio Self-Consistent Field Supermolecular Computations.
J. Comput. Chem., 1995
1991
A supermolecule study of the effect of hydration on the conformational behaviour of leucine-enkephalin.
J. Comput. Aided Mol. Des., 1991