Adjustment of the SIBFA method for potential maps to study hydrogen bonding vibrational frequencies
J. Chim. Phys., 88 (1991) 2399-2409
Published online: 2017-05-29
Articles citing this article
The Citing articles tool gives a list of articles citing the current article.
The citing articles come from EDP Sciences database, as well as other publishers participating in CrossRef Cited-by Linking Program. You can set up your personal account to receive an email alert each time this article is cited by a new article (see the menu on the right-hand side of the abstract page).
Cited article:
This article has been cited by the following article(s):
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 GreshJournal 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. GordonThe 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 SalmonJournal 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 GreshThe 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. SlipchenkoChemical 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 GreshJournal 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 PiquemalJournal 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‐PrettreJournal 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-PrettreThe 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 BauerJournal 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. DeerfieldJournal 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
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase:ab initio and SIBFA molecular mechanics calculations
Francoise Rogalewicz, Gilles Ohanessian and Nohad GreshJournal of Computational Chemistry 21 (11) 963 (2000)
https://doi.org/10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3
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. SalahubThe 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. KafafiJournal 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. SalahubBiopolymers 45 (6) 405 (1998)
https://doi.org/10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T
Modeling of inhibitor–metalloenzyme interactions and selectivity using molecular mechanics grounded in quantum chemistry
David R. Garmer, Nohad Gresh and Bernard-Pierre RoquesProteins: Structure, Function, and Genetics 31 (1) 42 (1998)
https://doi.org/10.1002/(SICI)1097-0134(19980401)31:1<42::AID-PROT5>3.0.CO;2-J
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 GreshThe 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 RoquesBiopolymers 41 (2) 145 (1997)
https://doi.org/10.1002/(SICI)1097-0282(199702)41:2<145::AID-BIP3>3.0.CO;2-T
Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation
Nohad Gresh and David R. GarmerJournal of Computational Chemistry 17 (12) 1481 (1996)
https://doi.org/10.1002/(SICI)1096-987X(199609)17:12<1481::AID-JCC7>3.0.CO;2-G
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 GreshJournal 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 MaddalunoJournal of Magnetic Resonance (1969) 99 (3) 605 (1992)
https://doi.org/10.1016/0022-2364(92)90216-T