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Eric Gloaguen

Chargé de recherche CNRS

Groupe Structures Biomoléculaires

Laboratoire Interactions Dynamiques et Lasers (UMR CEA-CNRS 9222)

CEA-Saclay DRF/IRAMIS/LIDYL Bât. 522

Université Paris-Saclay

91191 Gif-sur-Yvette CEDEX

FRANCE

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Current research projects 

Structure and Properties of Isolated and Microsolvated Ion Pairs. Ion pairs are ubiquitous in Nature, from sea water and aerosols, to living organisms. Being the very first step of crystallization of ionic species and influencing the properties of ion-concentrated solutions or ionic liquids, they also play a key role in countless applications. Although they are met in many areas of Physics, Chemistry and Biology, their characterization is complicated by the co-existence of several types of pairs and their elusive nature in solution. This project aims at documenting net neutral ion pairs at the atomic scale by investigating them in the gas phase using IR and UV laser spectroscopy combined with quantum chemistry calculations. Several questions will be investigated by this project: the influence of nearby counterions on the structure of charged biomolecules, the ability of solvent molecules to dissociate an ion pair, and the early stages of ionic crystallization. This project is funded by the French National Research Agency (grant number ANR-16-CE29-0017), Paris-Saclay University (PhD grant of the Chemical Sciences Doctoral School of Paris-Saclay University) and the French National Computing Centers (High Performance Computing resources, project A0010807524).

Conformational Spectroscopy of Biomolecules. Proteins are large flexible molecules which fold into a large variety of conformations, reflecting the numerous biological functions they are involved in. These conformations are structured by several intramolecular and intermolecular interactions such as H-bonds, dispersive or steric forces... Combined experimental and theoretical investigations of small model peptides isolated in the gas phase, or bound to a few solvent molecules, provide a unique way to characterise these interactions and better understand how they contribute to shape a protein. Each peptide conformation is identified by conformation-selective IR and UV spectroscopy assisted by high level quantum chemistry calculations, and major interactions are charectised by their spectral fingerprints, reaveling thus their respective role in shaping the molecule. Such results stimulate advances in several adjacent fields, including new developements in theortical chemistry from force fields to quantum chemistry methods, in biomimetic molecule synthesis, or in the definition of new therapeutical strategies.

Scientific Affiliations

Funding

                                                      

CV

Past research projects

Aerosol Chemistry (2005-2006) Polyaromatic hydrocarbons (PAH) like anthracene are known pollutants that become more toxic upon oxidation. The reaction of ozone with anthracene deposited at the surface of sodium chloride particles has been investigated using both an aerosol mass spectrometer coupled to the vacuum ultraviolet radiation of a synchrotron (VUV-AMS) and a scanning mobility particle sizer (SMPS). Several oxidation products of anthracene have then been characterised and their formation has been correlated to the evolution of the particle size.
 
Ultrafast Molecular Dynamics (2002-2005) Electronic relaxation of ethylenic molecules after photoexcitation is usually too fast (fs range) to capture all processes at play in the relaxation. In tetrakisdimethylaminoethylene, the heavy dimethylamino groups around the C=C bond slow down the molecular motions correlated to the electronic relaxation making it easier to observe. Time-resolved photoelectron imaging showed three electronic states involved in the first steps of the relaxation (< 400 fs), and how the relaxation process was changed when the molecule was deposited at the surface of large Ar clusters.
 
Transition State Spectroscopy (2002-2005) Transition state of a chemical reaction is a region of the potential energy surface (PES) experimentally difficult to study. Photoinduced intracluster reactions give the opportunity to access such a region of the PES for a bimolecular reaction. UV spectroscopy reveals the electronic states of the cluster, and products are detected by mass spectrometry in order to correlate each electronic state to the observed reactive channels. Transition state spectroscopy (TSS) has been successfully applied to study organic molecule + metal reactions such as CH3F + Ca, where two reactive channels are in competition. Environment effects were also probed by investigating this reaction on large Ar clusters.

Popular Science

Member of the project E-knownet (2008-2010) E-knownet was a European project of the Lifelong Learning Programme aimed at developing an innovative ICT-enabled mechanism for fast and efficient sharing of new scientific knowledge among larger, non-expert segments of society. The role of the laboratory representatives was to produce scientific results which served as case-studies, and to provide their scientific expertise.

Scientific publications

W.Y. Sohn, V. Brenner, E. Gloaguen, M. Mons
Phys. Chem. Chem. Phys. 8 29969 (2016)
“Local NH–π interactions involving aromatic residues of proteins: influence of backbone conformation and ππ * excitation on the p H-bond strength, as revealed from studies of isolated model peptides”
H. Asami, M. Tokugawa, Y. Masaki, S.-I. Ishiuchi, E. Gloaguen, K. Seio, H. Saigusa, M. Fujii, M. Sekine, M. Mons
J. Phys. Chem. A 120 (14) 2179 (2016)
“An Effective Strategy for a Conformer-Selective Detection of Short-Lived Excited State Species: Application to the IR Spectroscopy of the N1H Keto Tautomer of Guanine”
S. Habka, V. Brenner, M. Mons, E. Gloaguen
J. Phys. Chem. Lett. 7 (7) 1192 (2016)
“Gas phase spectroscopic signatures of carboxylate-Li+ contact ion pairs: new benchmarks for characterizing ion pairing in solution”
E. Gloaguen, B. Tardivel, M. Mons
Struct. Chem. 27 (1) 225 (2016)
“Gas phase double resonance IR/UV spectroscopy of an alanine dipeptide analogue using a non-covalently bound UV-tag : observation of a folded peptide conformation in the Ac-Ala-NH2 - toluene complex”
M. Alauddin, E. Gloaguen, V. Brenner, B. Tardivel, M. Mons, A. Zehnacker-Rentien, V. Declerck, D.J. Aitken
Chem. Eur. J. 21 (46) 16479 (2015)
“Intrinsic Folding Proclivities in Cyclic β-Peptide Building Blocks: Configuration and Heteroatom Effects Analyzed by Conformer-Selective Spectroscopy and Quantum Chemistry”
M. Briant, E. Gloaguen, J.A. Beswick, J.-M. Mestdagh, S. Stolte, L. Poisson, C. Pothier, B. Soep
J. Phys. Chem. A 119 6099 (2015)
“Reactive and Inelastic Channels in the Ca*···FCH3 Transition State: A Simple Branching Mechanism”
E. Gloaguen, M. Mons
Top. Curr. Chem. 264 225 (2015)
“Isolated Neutral Peptides” in Gas-phase IR Spectroscopy for the Structural Characterization of Biomolecules (A.M. Rijs & J. Oomens Ed.)
Y. Loquais, E. Gloaguen, S. Habka, V. Vaquero-Vara, V. Brenner, B. Tardivel, M. Mons
J. Phys. Chem. A 119 5932 (2015)
“Secondary Structures in Phe-Containing Isolated Dipeptide Chains: Laser Spectroscopy vs Quantum Chemistry”
M. Alauddin, H.S. Biswal, E. Gloaguen, M. Mons
Phys. Chem. Chem. Phys. 17 (3) 2169 (2015)
“Intra-residue interactions in proteins: interplay between serine or cysteine side chains and backbone conformations, revealed by laser spectroscopy of isolated model peptides”
E. Gloaguen, V. Brenner, M. Alauddin, B. Tardivel, M. Mons, A. Zehnacker-Rentien, V. Declerck, D.J. Aitken
Angew. Chem. Int. Ed. 53 (50) 13756 (2014)
“Direct Spectroscopic Evidence of Hyperconjugation Unveils the Conformational Landscape of Hydrazides”
Y. Loquais, E. Gloaguen, M. Alauddin, V. Brenner, B. Tardivel, M. Mons
Phys. Chem. Chem. Phys. 16 (40) 22192 (2014)
“On the near UV photophysics of a phenylalanine residue: conformation-dependent ππ* state deactivation revealed by laser spectroscopy of isolated neutral dipeptides”
R. Chaudret, B. de Courcy, J. Contreras-Garcia, E. Gloaguen, A. Zehnacker-Rentien, M. Mons, J.-P. Piquemal
Phys. Chem. Chem. Phys. 16 (21) 9876 (2014)
“Unraveling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase
spectroscopy”
M. Mališ, Y. Loquais, E. Gloaguen, C. Jouvet, V. Brenner, M. Mons, I. Ljubić, N. Došlić
Phys. Chem. Chem. Phys. 16 (6) 2285 (2014)
“Non-radiative Relaxation of UV Photoexcited Phenylalanine Residues: Probing the Role of Conical Intersections by Chemical Substitution”
E. Gloaguen, Y. Loquais, J.A. Thomas, D.W. Pratt, M. Mons
J. Phys. Chem. B 117 4945 (2013)
“Spontaneous formation of hydrophobic domains in isolated peptides”
M. Cirtog, A. M. Rijs, Y. Loquais, V. Brenner, B. Tardivel, E. Gloaguen, M. Mons
J. Phys. Chem. Lett. 3 (22) 3307 (2012)      
“Far/mid infrared signatures of solvent-solute interaction in gas phase hydrates of a model peptide chain”
M. Mališ, Y. Loquais, E. Gloaguen,  H.S. Biswal, F. Piuzzi, B. Tardivel, V. Brenner, M. Broquier, C. Jouvet, M. Mons, N. Došlić, I. Ljubić
J. Am. Chem. Soc. 134 (50) 20340 (2012)
“Unraveling the Mechanisms of Non-Radiative Deactivation in Model Peptides Following Photoexcitation of a Phenylalanine Residue”
H.S. Biswal, E. Gloaguen, Y. Loquais, B. Tardivel, M. Mons
J. Phys. Chem. Lett. 3 (6) 755 (2012)
            “Strength of NH···S Hydrogen Bonds in Methionine Residues Revealed by Gas-Phase IR/UV Spectroscopy”
R.J. Plowright, E. Gloaguen et M. Mons
Chem. Phys. Chem. 12 (10) 1889 (2011)
“Compact folding of isolated four-residue neutral peptide chains: H-bonding patterns and entropy effects”
H.S. Biswal, E. Gloaguen, M. Mons, S. Bhattacharyya, P.R. Shirhatti, S.Wategaonkar
J. Phys. Chem. A 115 (34) 9485 (2011)
“Structure of the Indole-Benzene Dimer Revisited”
H.S. Biswal, Y. Loquais, B. Tardivel, E. Gloaguen M. Mons
J. Am. Chem. Soc. 133 (11) 3931 (2011)
“Isolated Monohydrates of a Model Peptide Chain: Effect of a First Water Molecule on the Secondary Structure of a Capped Phenylalanine”
E. Gloaguen, B. de Courcy, J.P. Piquemal, J. Pilmé, O. Parisel, R. Pollet, H.S. Biswal, F. Piuzzi, B. Tardivel, M. Broquier, M. Mons
J. Am. Chem. Soc. 132 (34) 11860 (2010)
“Gas phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory.”
E. Gloaguen, H. Valdes, F. Pagliarulo, R. Pollet, B. Tardivel, P. Hobza, F. Piuzzi, M. Mons
J. Phys. Chem. A 114 (9) 2973 (2010)
“Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides”
E. Gloaguen, R. Pollet, F. Piuzzi, B. Tardivel, M. Mons
Phys. Chem. Chem. Phys. 11 (48) 11385 (2009)
“Gas phase folding of an (Ala)4 neutral peptide chain: spectroscopic evidence for the formation of a beta-hairpin H-bonding pattern”
L. Poisson, E. Gloaguen, J.-M. Mestdagh, B. Soep, A. Gonzalez, M. Chergui
J. Phys. Chem. A 112 (39) 9200 (2008)
“Direct Observation of Microscopic Solvation at the Surface of Clusters by Ultrafast Photoelectron Imaging”
E. Gloaguen, C. Sanz Sanz, M. Collier, M.-A. Gaveau, B. Soep, O. Roncero, J.-M. Mestdagh 
J. Phys. Chem. A 112 1408 (2008)
“Transition-State Spectroscopy of the Photoinduced Ca + CH3F Reaction. 3. Reaction Following the Local Excitation to Ca(4s3d 1D)”
E. Gloaguen, F. Pagliarulo, V. Brenner, W. Chin, F. Piuzzi, B. Tardivel, M. Mons
Phys. Chem. Chem. Phys. 9 (32) 4491 (2007) Cover paper 
“Intramolecular recognition in a jet-cooled short peptide chain: γ-turn helicity probed by a neighbouring residue”
E. Gloaguen, E. R. Mysak, S.R. Leone, M. Ahmed, K.R. Wilson
Int. J. Mass Spectrom. 258 (1-3) 74 (2006)
“Investigating chemical composition of mixed organic-inorganic particles by "soft" single photon ionization: The reaction of ozone with anthracene on sodium chloride particles’’
J.-M. Mestdagh, F. Spiegelman, E. Gloaguen, M. Collier, F. Lepetit, M.-A. Gaveau, C. Sanz Sanz, B. Soep
J. Phys. Chem. A 110 (23) 7355 (2006)
“Transition State Spectroscopy of the Photoinduced Ca + CH3F Reaction 2. Experimental and Ab Inito Studies of the Free Ca...FCH3 Complex’’
E. Gloaguen, J.-M. Mestdagh, L. Poisson, F. Lepetit, J.-P. Visticot, B. Soep, A.M. Coroiu, A.T.J.B. Eppink, D.H. Parker
J. Am. Chem. Soc. 127 (47) 16529 (2005)
“Experimental evidence for ultrafast electronic relaxation in molecules, mediated by diffuse states”
M.-A. Gaveau, P.R. Fournier, E. Gloaguen, J.-M. Mestdagh
J. Phys. Chem. A 109 (42) 9494 (2005)
“Transition State Spectroscopy of the Photoinduced Ca + CH3F Reaction. 1. A Cluster Isolated Chemical Reaction Study”
S. Sorgues, J.-M. Mestdagh, E. Gloaguen, J.-P. Visticot, M. Heninger, H. Mestdagh, B. Soep
J. Phys. Chem. A 108 (18) 3884 (2004)
“Investigation of Ion-Molecule Reactions via Femtosecond Excitation and Ionization of [Tetrakis(dimethylamino)ethylene]n
A.T.J.B. Eppink, B.J. Whitaker, E. Gloaguen, B. Soep, A.M. Coroiu, D.H. Parker
J. Chem. Phys. 121 (16) 7776 (2004)
“Dissociative multiphoton ionization of NO2 studied by time-resolved imaging”
J. Wang, V.O. Nguyen-Thi, D. Bellert, W.H. Breckenridge, M.-A. Gaveau, E. Gloaguen, B. Soep, J.-M. Mestdagh
Chem. Phys. Lett. 121 (1-3) 62-67 (2004)
“Spectroscopic studies of the E 1Σ+ 'Rydberg' state of the MgO molecule"
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