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Cited article:

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

Perla El Darazi, Léa El Khoury, Krystel El Hage, et al.
Frontiers in Chemistry 8 (2020)
https://doi.org/10.3389/fchem.2020.00440

Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase

Marion Devillers, Jean‐Philip Piquemal, Laurent Salmon and Nohad Gresh
Journal of Computational Chemistry 41 (8) 839 (2020)
https://doi.org/10.1002/jcc.26134

Perspective: Ab initio force field methods derived from quantum mechanics

Peng Xu, Emilie B. Guidez, Colleen Bertoni and Mark S. Gordon
The Journal of Chemical Physics 148 (9) (2018)
https://doi.org/10.1063/1.5009551

Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential

Nohad Gresh, Sehr Naseem-Khan, Louis Lagardère, et al.
The Journal of Physical Chemistry B 121 (16) 3997 (2017)
https://doi.org/10.1021/acs.jpcb.7b01836

Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry

Karolina Kwapien, Mirna Damergi, Serge Nader, et al.
The Journal of Physical Chemistry B 121 (26) 6295 (2017)
https://doi.org/10.1021/acs.jpcb.7b01053

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, Céline Roux, Lea El‐Khoury, Jean‐Philip Piquemal and Laurent Salmon
Journal of Computational Chemistry 37 (32) 2770 (2016)
https://doi.org/10.1002/jcc.24503

Quantum Modeling of Complex Molecular Systems

Nohad Gresh, Krystel El Hage, Elodie Goldwaser, et al.
Challenges and Advances in Computational Chemistry and Physics, Quantum Modeling of Complex Molecular Systems 21 1 (2015)
https://doi.org/10.1007/978-3-319-21626-3_1

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

Nohad Gresh, Judit E. Sponer, Mike Devereux, et al.
The Journal of Physical Chemistry B 119 (30) 9477 (2015)
https://doi.org/10.1021/acs.jpcb.5b01695

Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics

Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun and Nohad Gresh
The Journal of Physical Chemistry A 118 (41) 9772 (2014)
https://doi.org/10.1021/jp5079899

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Mark S. Gordon, Dmitri G. Fedorov, Spencer R. Pruitt and Lyudmila V. Slipchenko
Chemical Reviews 112 (1) 632 (2012)
https://doi.org/10.1021/cr200093j

Multi-scale Quantum Models for Biocatalysis

G.A. Cisneros, T.A. Darden, N. Gresh, et al.
Challenges and Advances in Computational Chemistry and Physics, Multi-scale Quantum Models for Biocatalysis 7 137 (2009)
https://doi.org/10.1007/978-1-4020-9956-4_6

Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?

Benoit de Courcy, Jean-Philip Piquemal and Nohad Gresh
Journal of Chemical Theory and Computation 4 (10) 1659 (2008)
https://doi.org/10.1021/ct800200j

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

Nohad Gresh, G. Andrés Cisneros, Thomas A. Darden and Jean-Philip Piquemal
Journal of Chemical Theory and Computation 3 (6) 1960 (2007)
https://doi.org/10.1021/ct700134r

Modeling of Copper(II) Complexes with the SIBFA Polarizable Molecular Mechanics Procedure. Application to a New Class of HIV-1 Protease Inhibitors

Marie Ledecq, Florence Lebon, François Durant, et al.
The Journal of Physical Chemistry B 107 (38) 10640 (2003)
https://doi.org/10.1021/jp0354604

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA‐LF

Jean‐Philip Piquemal, Ben Williams‐Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh and Claude Giessner‐Prettre
Journal of Computational Chemistry 24 (16) 1963 (2003)
https://doi.org/10.1002/jcc.10354

Modeling Copper(I) Complexes:  SIBFA Molecular Mechanics versus ab Initio Energetics and Geometrical Arrangements

N. Gresh, C. Policar and C. Giessner-Prettre
The Journal of Physical Chemistry A 106 (23) 5660 (2002)
https://doi.org/10.1021/jp0106146

Binding of D‐ and L‐captopril inhibitors to metallo‐β‐lactamase studied by polarizable molecular mechanics and quantum mechanics

Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield and Rogert Bauer
Journal of Computational Chemistry 23 (13) 1281 (2002)
https://doi.org/10.1002/jcc.10111

Parallelab 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 and David W. Deerfield
Journal of Computational Chemistry 21 (12) 1011 (2000)
https://doi.org/10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B

Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding:  A Comparison of the Performances of DFT and Polarizable Molecular Mechanics

Hong Guo, Nohad Gresh, Bernard P. Roques and Dennis R. Salahub
The Journal of Physical Chemistry B 104 (41) 9746 (2000)
https://doi.org/10.1021/jp0012247

Modeling of some structural and vibrational properties of CO : CO2 complexes in gas phase and embedded in solid argon

J. Langlet, J. Caillet, M. Allavena, et al.
Journal of Molecular Structure 484 (1-3) 145 (1999)
https://doi.org/10.1016/S0022-2860(98)00911-9

Critical Role of Anisotropy for the Dimerization Energies of Two Protein−Protein Recognition Motifs: cis-N-Methylacetamide versus a β-Sheet Conformer of Alanine Dipeptide. A Joint ab Initio, Density Functional Theory, and Molecular Mechanics Investigation

Nohad Gresh, Hong Guo, Dennis R. Salahub, Bernard P. Roques and Sherif A. Kafafi
Journal of the American Chemical Society 121 (34) 7885 (1999)
https://doi.org/10.1021/ja9742489

Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

Nohad Gresh, Gilles Tiraboschi and Dennis R. Salahub
Biopolymers 45 (6) 405 (1998)
https://doi.org/10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T

Model, Multiply Hydrogen-Bonded Water Oligomers (N = 3−20). How Closely Can a Separable, ab Initio-Grounded Molecular Mechanics Procedure Reproduce the Results of Supermolecule Quantum Chemical Computations?

Nohad Gresh
The Journal of Physical Chemistry A 101 (46) 8680 (1997)
https://doi.org/10.1021/jp9713423

Thermolysin-inhibitor binding: Effect of the His231 → Ala mutation on the relative affinities of thiolate versus phosphoramidate inhibitors—a model theoretical investigation incorporating acontinuum reaction field hydration model

Nohad Gresh and Bernard-Pierre Roques
Biopolymers 41 (2) 145 (1997)
https://doi.org/10.1002/(SICI)1097-0282(199702)41:2<145::AID-BIP3>3.0.CO;2-T

Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self‐consistent field supermolecular computations

Nohad Gresh
Journal of Computational Chemistry 16 (7) 856 (1995)
https://doi.org/10.1002/jcc.540160705

Semiempirical calculations of the dispersion contribution to the proton chemical shift

Claude Giessner-Prettre, Nohad Gresh and Jacques Maddaluno
Journal of Magnetic Resonance (1969) 99 (3) 605 (1992)
https://doi.org/10.1016/0022-2364(92)90216-T