Lista de obras - Gilles Ohanessian - Dominio Público Uruguay

A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes

artículo científico publicado en 2008

Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds

artículo científico publicado en 2014

Analysis of correlation consistent wavefunctions: H3XH bond energies (X=C, Si and Ge)

Comparison between α- and β-carbonic anhydrases: can Zn(His)3(H2O) and Zn(His)(Cys)2(H2O) sites lead to equivalent enzymes?

artículo científico publicado en 2011

Cu(II)-catalyzed reactions in ternary [Cu(AA)(AA - H)]+ complexes (AA = Gly, Ala, Val, Leu, Ile, t-Leu, Phe).

artículo científico publicado en 2009

Electrolytic electrospray ionization mass spectrometry of quaterthiophene-bridged bisporphyrins: beyond the identification tool.

artículo científico publicado en 2005

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

scientific article published on 01 August 2014

Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

artículo científico publicado en 2011

Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13

artículo científico publicado en 2015

Hypercoordinated XHn+1 radicals for first- and second-row atoms. A valence bond analysis

scientific article published in 1989

IRMPD spectroscopy of a protonated, phosphorylated dipeptide

artículo científico publicado en 2008

Interaction modes and absolute affinities of α-amino acids for Mn2+: a comprehensive picture

artículo científico publicado en 2013

Internal proton transfer leading to stable zwitterionic structures in a neutral isolated peptide

artículo científico publicado en 2010

Metal-histidine-glutamate as a regulator of enzymatic cycles: a case study of carbonic anhydrase.

artículo científico publicado en 2008

Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

artículo científico publicado en 2009

Probing the mechanisms and dynamics of gas phase hydrogen-deuterium exchange reactions of sodiated polyglycines

artículo científico publicado en 2015

Proton and sodium cation affinities of harpagide: a computational study

scientific article published on 01 June 2006

Quantitative valence bond computations of curve-crossing diagrams for model atom exchange reactions

article by P. Maitre et al published May 1990 in The journal of physical chemistry

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part I. Structures

artículo científico publicado en 2013

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part II. Temperature Dependence

article

Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops

artículo científico publicado en 2017

Structural characterization by IRMPD spectroscopy and DFT calculations of deprotonated phosphorylated amino acids in the gas phase.

artículo científico publicado en 2009

Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

artículo científico publicado en 2010

Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study

artículo científico publicado en 2014

Structure of singly hydrated, protonated phospho-tyrosine

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

artículo científico publicado en 2010

Structure of sodiated polyglycines.

artículo científico publicado en 2012

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations

artículo científico publicado en 2011

The alkylation mechanism of zinc-bound thiolates depends upon the zinc ligands

artículo científico publicado en 2008

The low energy tautomers and conformers of the dipeptides HisGly and GlyHis and of their sodium ion complexes in the gas phase

artículo científico publicado en 2005

The sodium ion affinities of cytosine and its methylated derivatives

artículo científico publicado en 2008

The sodium ion affinities of simple di-, tri-, and tetrapeptides

scientific article published on 08 December 2006

Theoretical Study of Tungsten Carbonyl Complexes (n= 1−6): Structures, Binding Energies, and Implications for Gas Phase Reactivities

scholarly article by Heinz H. Büker et al published May 1997 in Journal of Physical Chemistry A

Theoretical analysis of radical reactions: on the anomalous behavior of methyl toward fluoro-substituted olefins

Thermodynamic stability versus kinetic lability of ZnS4 core

artículo científico publicado en 2010

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

artículo científico publicado en 2015

Vibrational signature of charge solvation vs salt bridge isomers of sodiated amino acids in the gas phase

artículo científico publicado en 2004

Vibrational signatures of protonated, phosphorylated amino acids in the gas phase

artículo científico publicado en 2008

[Nepsilon-(gamma-glutamyl) lysine] as a potential biomarker in neurological diseases: new detection method and fragmentation pathways

artículo científico publicado en 2008

Lista de obras de Gilles Ohanessian

A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes

Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds

Analysis of correlation consistent wavefunctions: H3XH bond energies (X=C, Si and Ge)

Comparison between α- and β-carbonic anhydrases: can Zn(His)3(H2O) and Zn(His)(Cys)2(H2O) sites lead to equivalent enzymes?

Cu(II)-catalyzed reactions in ternary [Cu(AA)(AA - H)]+ complexes (AA = Gly, Ala, Val, Leu, Ile, t-Leu, Phe).

Electrolytic electrospray ionization mass spectrometry of quaterthiophene-bridged bisporphyrins: beyond the identification tool.

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13

Hypercoordinated XHn+1 radicals for first- and second-row atoms. A valence bond analysis

IRMPD spectroscopy of a protonated, phosphorylated dipeptide

Interaction modes and absolute affinities of α-amino acids for Mn2+: a comprehensive picture

Internal proton transfer leading to stable zwitterionic structures in a neutral isolated peptide

Metal-histidine-glutamate as a regulator of enzymatic cycles: a case study of carbonic anhydrase.

Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

Probing the mechanisms and dynamics of gas phase hydrogen-deuterium exchange reactions of sodiated polyglycines

Proton and sodium cation affinities of harpagide: a computational study

Quantitative valence bond computations of curve-crossing diagrams for model atom exchange reactions

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part I. Structures

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part II. Temperature Dependence

Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops

Structural characterization by IRMPD spectroscopy and DFT calculations of deprotonated phosphorylated amino acids in the gas phase.

Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study

Structure of singly hydrated, protonated phospho-tyrosine

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

Structure of sodiated polyglycines.

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations

The alkylation mechanism of zinc-bound thiolates depends upon the zinc ligands

The low energy tautomers and conformers of the dipeptides HisGly and GlyHis and of their sodium ion complexes in the gas phase

The sodium ion affinities of cytosine and its methylated derivatives

The sodium ion affinities of simple di-, tri-, and tetrapeptides

Theoretical Study of Tungsten Carbonyl Complexes (n= 1−6): Structures, Binding Energies, and Implications for Gas Phase Reactivities

Theoretical analysis of radical reactions: on the anomalous behavior of methyl toward fluoro-substituted olefins

Thermodynamic stability versus kinetic lability of ZnS4 core

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Vibrational signature of charge solvation vs salt bridge isomers of sodiated amino acids in the gas phase

Vibrational signatures of protonated, phosphorylated amino acids in the gas phase

[Nepsilon-(gamma-glutamyl) lysine] as a potential biomarker in neurological diseases: new detection method and fragmentation pathways