Université Evry Val d'Essonne

Thèmes :

• Etude du rôle des cations métalliques dans des processus de catalyse et d’activation de composés biologiques modèles (acides aminés, nucléotides, saccharides) en phase gazeuse.
• Analyse structurale de polymères synthétiques et de macrobiomolécules par spectrométrie de masse(modifications post-traductionnelles, associations non-covalentes).
• Modélisation et simulation moléculaire (et multi-échelle) de la structure et du fonctionnement des assemblages biologiques, avec trois thèmes principaux : solvatation des molécules complexes ; interactions entre molécules biologiques ; spectroscopie infra-rouge des macromolécules biologiques.
• Prévision et modélisation du comportement à long terme des déchets ultimes du cycle électronucléaire.

L’intitulé de l’unité, "Analyse et Modélisation pour la Biologie et l’Environnement", reflète les thématiques principales, et les compétences des trois équipes qui la composent.

• L’Analyse, essentiellement à travers une culture de Chimie Analytique contribue fortement à l’identité de l’unité. Elle peut se décliner autour de quelques moyens importants :

• la spectrométrie de masse organique et bioorganique, sous ses aspects les plus modernes (électrospray/MS/MS, MALDI/TOF),
• les méthodes de séparation et d’analyse chimique (CPG, SEC, HPLC, électrophorèse capillaire et chromatographie ionique)
• les méthodes radiochimiques, disponibles notamment sur le site de Saclay ainsi que de spectroscopies diverses (IRFT, Spectrofluorimètre UV-Visible, MEB, UV).
• les méthodes électrochimiques.

• La Modélisation, qui joue un rôle transversal, vient en appui des thématiques de l’UMR, allant de la physico-chimie des biomolécules, de l’étude des interactions spécifiques ou de la structure tridimensionnelle des protéines, à la réactivité d’espèces chimiques en solution et aux interfaces solide-solution dans l’environnement.

• La Biologie fortement implantée à Evry, est rentrée définitivement dans les projets de l’UMR. Les compétences acquises dans le domaine de la protéomique et de l’analyse d’associations macromoléculaires par spectrométrie de masse vont lui permettre de développer et de déployer de nouvelles thématiques de recherche en collaboration avec les acteurs impliqués dans les Sciences du Vivant.

• L’Environnement est présent au quotidien, à travers l’étude du comportement et du devenir d’un certain nombre d’espèces chimiques, de l’évolution de systèmes de confinement et de la migration de métaux dans les conditions chimiques (naturelles ou recréées en laboratoire) les plus pertinentes.

Les activités de recherche du laboratoire reposent sur des approches pluridisciplinaires à la frontière des champs disciplinaires que sont : l’analyse, la physico-chimie en phase gazeuse, la physico-chimie des solutions, la physico-chimie des interfaces soluté-matériau, l’électrochimie et la modélisation. Les compétences de l’UMR sont complémentaires, elles allient des approches expérimentales et théoriques pour aborder des problématiques appliquées aux Sciences de la Vie et à l’Environnement.

Le laboratoire est structuré en trois équipes :

• Equipe 1 « Structure-réactivité de biomolécules : Complexes organométalliques et macromoléculaires »
• Equipe 2 « Interaction des Assemblages Moléculaires Complexes : Théorie et Modélisation »
• Equipe 3 « Réactivité aux interfaces dans l’environnement »

Membres :

Personnel Permanent

Personnel non Permanent

PUBLICATIONS

2006

• 2.Gas-Phase Deprotonation of Uracil-Cu2+ and Thiouracil-Cu2+ Complexes.
  A. Lamsabhi, M. Alcami, Mó, M. Yáñez, J. Tortajada
  J. Phys. Chem. A, 110(10), 1943-1950, 2006
• 3.Gas phase reactivity of Cu+-aromatic amino acids. An experimental and theoretical study.
  A. Rimola, M. Sodupe, J. Tortajada, L. Rodrıguez-Santiago
  Int. J. Mass Spectrom., 257(1-3), 60–69, 2006
• 4.An Experimental and Theoretical Investigation of Gas-Phase Reactions of Ca2+ with Glycine.
  I. Corral, O. Mó, M. Yáñez, J.-Y. Salpin, J. Tortajada, D. Moran, L. Radom
  Chem. Eur. J., 12(26), 6787-6796, 2006
• 5.Proton transfers induced by lead(II) in uracil nucleobase : a study based on quantum chemistry calculations.
  C. Gutlé, J.-Y. Salpin, T. Cartailler, J. Tortajada, M.-P. Gaigeot
  J. Phys. Chem. A, 110(41), 11684, 2006
• 6.Block lengths and block sequence of linear triblock and glycerol derivatives diblock copolyethers by electrospray ionization-collision induced mass spectrometry.
  P. Terrier, W. Buchmann, B. Desmazières, J. Tortajada
  Anal. Chem., 78(6), 1801-1806, 2006
• 7.Toward a DFT-based molecular dynamics description of Co(II) binding in sulphur-rich peptides.
  R. Spezia, G. Tournois, J. Tortajada, T. Cartailler, M.-P. Gaigeot
  Phys. Chem. Chem. Phys., 8(17), 2040-2050, 2006
• 8.Co2+ binding cysteine and selenocysteine : a DFT study.
  R. Spezia, G. Tournois, T. Cartailler, J. Tortajada, Y. Jeanvoine
  J. Phys. Chem. A, 110(31), 9727-9735, 2006
• 9.A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+.
  R. Spezia, M. Duvail, P. Vitorge, T. Cartailler, J. Tortajada, G. Chillemi, P. D'Angelo, M.-P. Gaigeot
  J. Phys. Chem. A, 110(48), 13081-13088, 2006
• 10.Differentiation of the fucoidan sulfated L-fucose isomers constituents by CE-ESIMS and molecular modelling.
  B. Tissot, J.-Y. Salpin, M. Martinez, M.-P. Gaigeot, R. Daniel
  Carbohyd. Res., 341(5), 598-609, 2006
• 11.Gas-phase Titration of C7H9+ Ion Mixtures by FT-ICR Mass Spectrometry : Semiquantitative Determination of Ion Populations Generated by CI-induced Protonation of C7H8 Isomers and by EI-induced Fragmentation of Some Monoterpene.
  M. Mormann, J.-Y. Salpin, D. Kuck
  Int. J. Mass Spectrom., 249(1), 340-352, 2006
• 12.Chemical access to the mononuclear [(mL)MnIII(Ome)]+ complex and electrochemical oxidation to the [(mL)MnIV(Ome)]2+.
  C. Hureau, L. Sabater, F. Gonnet, G. Blain, J. Sainton, E. Anxolabéhère-Mallart
  Inorg. Chim. Acta, 359, 339-345, 2006
• 13.A spectroscopic and voltammetric study of the pH-dependent Cu(II) coordination to the peptide GGGTH : relevance to the fifth Cu(II) site in the prion protein.
  C. Hureau, L. Charlet, P. Dorlet, F. Gonnet, L. Spadini, E. Anxolabéhère-Mallart, J.J. Girerd
  J. Biol. Inorg. Chem., 11, 735-744, 2006
• 14.Comparative proteomic analysis of the extracellular matrix secreted by two types of skin fibroblasts.
  D. Pflieger, S. Chabane, O. Gaillard, B-A. Bernard, P. Ducoroy, J. Rossier, J. Vinh
  Proteomics, 6(21), 5868-5879, 2006
• 15.Methylation of aquaporins in plant plasma membrane.
  V. Santoni, L. Verdoucq, N. Sommerer, J. Vinh, D. Pflieger, C. Maurel
  Biochem. J., 400(1), 189-197, 2006
• 16.XAS investigation of biorelevant cobalt complexes in aqueous media.
  C. Bresson, S. Esnouf, C. Lamouroux, P.L. Solari, C. Den Auwer
  New J. Chem., 30(3), 416-424, 2006
• 17.An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line.
  C. Bresson, C. Lamouroux, C. Sandre, M. Tabarant, N. Gault, J-L. Poncy, J-L. Lefaix, C. Den Auwer, R. Spezia, M.-P. Gaigeot, E. Ansoborlo, S. Mounicou, A. Fraysse, G. Deves, T. Bacquart, H. Seznec, T. Pouthier, P. Moretto, R. Ortega, R. Lobinski, C. Moulin
  Biochimie, 88(11), 1619-1629, 2006
• 18.Actinide speciation in relation to biological processes.
  E. Ansoborlo, O. Prat, P. Moisy, C. Den Auwer, P. Guilbaud, M. Carriere, B. Gouget, J. Duffield,
  D. Doizi, T. Vercouter, C. Moulin, V. Moulin
  Biochimie, 88(11), 1605-1618, 2006
• 19.Quantized time correlation function approach to nonadiabatic decay rates in condensed phase : Application to solvated electrons in water and methanol.
  D. Borgis, P.J. Rossky, L. Turi
  J. Chem. Phys., 125(6), 064501, 2006
• 20.Extracting effective normal modes from equilibrium dynamics at finite temperature.
  M. Martinez, M.-P. Gaigeot, D. Borgis, R. Vuilleumier
  J. Chem. Phys., 125, 144106(1-14), 2006
• 21.Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time.
  C. Marinica, M.-P. Gaigeot, D. Borgis
  Chem. Phys. Lett., 423(4-6), 390-394, 2006
• 22.Ab-initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments.
  C. Marinica, G. Grégoire, C. Desfrançois, J.-P. Schermann, D. Borgis, M.-P. Gaigeot
  J. Phys. Chem. A, 110(28), 8802-8810, 2006
• 23.Particle-based implicit solvent model for biosimulations : Application to proteins and nucleic acids hydration.
  N. Basdevant, T. Ha-Duong, D. Borgis
  J. Chem. Theory Comput., 2(6), 1646-1656, 2006
• 24.Thermodynamic Basis for Promiscuity and Selectivity in Protein-Protein Interactions : PDZ Domains, a Case Study.
  N. Basdevant, H. Weinstein, M. Ceruso
  J. Am. Chem. Soc., 128(39), 12766-12777, 2006
• 25.Conical intersections in solution : non-equilibrium versus equilibrium solvation.
  R. Spezia, I. Burghardt, J.T. Hynes
  Mol. Phys., 104(5-7) 903-914, 2006
• 26.Effective multipoles and Yukawa electrostatics in dressed molecule theory.
  R. Ramirez, R. Kjellander
  J. Chem. Phys. 125(1), 1441104, 2006
• 27.A theoretical study of uranyl solvation: explicit modelling of the second hydration sphere by quantum mechanical methods.
  B. Siboulet, C.J. Marsden, P. Vitorge
  Chem. Phys., 326(2-3), 289-296, 2006
• 28.Response to the Comment by G. Druschel and M. Borda on “Pyrite dissolution in acidic media Geochim. Cosmochim. Acta, 68(22), 4559-4569, 2004”.
  M. Descostes, P. Vitorge, C. Beaucaire
  Geochim. Cosmochim. Acta, 70(20), 5251-5252, 2006
• 29.Electrochemical reduction of ferric corrosion products and evaluation of galvanic coupling with iron.
  V. Lair, H. Antony, L. Legrand, A. Chaussé
  Corros. Sci., 48(8), 2050-2063, 2006
• 30.Raman imaging of ancient rust scales on archaeological iron artefacts for long term atmospheric corrosion mechanisms study.
  D. Neff, L. Bellot-Gurlet, P. Dillmann, S. Reguer, L. Legrand
  J. Raman Spectrosc., 37(10), 1228-1237, 2006
• 31.Study of the spontaneous formation of organic layers on carbon and metal surfaces from diazonium salts.
  A. Adenier, N. Barré, E. Cabet-Deliry, A. Chaussé, S. Griveau, F. Mercier, J. Pinson, C. Vautrin-Ul
  Surf. Sci., 600(21), 4801-4812, 2006
• 32.Prediction of corrosion behavior of HLW containers in the framework of the French interim storage concept.
  M. Hélie, C. Desgranges, S. Perrin
  Nucl. Technol., 155(2) 120-132, 2006
• 33.Evidence for the nucleation and epitaxial growth of Zn phyllosilicate on montmorillonite.
  M.L. Schlegel, A. Manceau
  Geochim. Cosmochim. Acta, 70(4), 901-917, 2006
• 34.Cation sorption on the muscovite (001) surface in chloride solutions using high-resolution X-ray reflectivity.
  M.L. Schlegel, K.L. Nagy, P. Fenter, L. Cheng, N.C. Sturchio, S.D. Jacobsen
  Geochim. Cosmochim. Acta, 70(14), 3549-3565, 2006
• 35.Molecular environment of iodine in naturally iodinated humic substances : Insight from X-ray absorption spectroscopy.
  M.L. Schlegel, P. Reiller, F. Mercier, N. Barré, V. Moulin
  Geochim. Cosmochim. Acta, 70(22), 5536-5551, 2006
• 36.Uranium (VI) interaction with pyrite (FeS2) : chemical and spectroscopic studies.
  N. Eglizaud, F. Miserque, E. Simoni, M.L. Schlegel, M. Descostes
  Radiochim. Acta, 94(9-11), 651-656, 2006
• 37.Characterization of iodide retention on Callovo-Oxfordian argillites and its influence on iodide migration.
  F. Bazer-Bachi, E. Tevissen, M. Descostes, B. Grenut, P. Meier, M-O. Simonnot, M. Sardin
  Phys. Chem. Earth, 31(10-14), 517-522, 2006
• 38.Corrosion of iron archaeological artefacts in soil : Estimation of the average corrosion rates involving analytical techniques and thermodynamic calculations.
  D. Neff, P. Dillmann, M. Descostes, G. Beranger
  Corros. Sci., 48(10), 2947-2970, 2006
• 39.Troilite oxidation by hydrogen peroxide.
  P. Chirita, M. Descostes
  J. Colloid Interf. Sci., 299(1), 260-269, 2006
• 40.Anoxic dissolution of troilite in acidic media.
  P. Chirita, M. Descostes
  J. Colloid Interf. Sci., 294(2), 376-384, 2006
• 41.Influence of tensile straining on the permeation of hydrogen in low alloy Cr-Mo steels.
  A.M. Brass, J. Chêne
  Corros. Sci., 48(2), 481-497, 2006
• 42.Hydrogen uptake in 316L stainless steel. Consequences on the tensile properties.
  A.M. Brass, J. Chêne
  Corros. Sci., 48(10), 3222-3242, 2006
• 43.Specific outcomes of the research on the spent fuel long term evolution in interim dry storage and deep geological disposal.
  C. Ferry, C. Poinssot, C. Cappelaere, L. Desgranges, C. Jégou, F. Miserque, J.P. Piron, D. Roudil, JM.Gras
  J. Nucl. Mater., 352(1-3), 246-253, 2006
• 44.Identification of neoformed Ni-phyllosilicates upon Ni-uptake in montmorillonite: a transmission electron microscopy and extended X-Ray absorption fine structure.
  R. Daehn, M. Jullien, A. Scheidegger, C. Poinssot, B. Baeyens, M. Bradbury
  Clays Clay Miner., 54, 209-219, 2006
• 45.Modeling spent nuclear fuel alteration and radionuclide migration in disposal conditions.
  L. de Windt, H. Schneider, C. Ferry, H. Catalette, V. Lagneau, C. Poinssot, A. Poulesquen, C. Jégou
  Radiochim. Acta, 94(9-11), 787-794, 2006
• 46.Perspectives for the French closed fuel cycle – implications for high level waste materials.
  J.-M. Gras, R. DoQuang, H. Masson, T. Liéven, C. Poinssot, C. Ferry, M. Debes, J.-.M. Delbecq
  J. Nucl. Mater., 362(2-3), 383-394, 2006

2007

• 1.Unimolecular reactivity of uracil-Cu2+ complexes in the gas phase.
  A.M. Lamsabhi, M. Alcami, O. Mó, M. Yáñez, J. Tortajada, J.-Y. Salpin
  ChemPhysChem, 8(1), 181-187, 2007
• 2.Thermochemistry, bonding, and reactivity of Ni+ and Ni2+ in the gas phase.
  O. Mó, M. Yáñez, J.-Y. Salpin, J. Tortajada
  Mass Spectrom. Rev., 26(4), 474-516, 2007
• 3.Gas-phase reactions between thiourea and Ca2+: New evidence for the formation of [Ca(NH3)]2+ and other doubly charged species.
  C. Trujillo, O. Mó, M. Yáñez, J.-Y. Salpin, J. Tortajada
  ChemPhysChem, 8(9), 1330-1337, 2007
• 4.Infrared spectra of protonated uracil, thymine and cytosine.
  J.-Y. Salpin, S. Guillaumont, J. Tortajada, L. MacAleese, J. Lemaire, P. Maitre
  ChemPhysChem, 8(15), 2235-2244, 2007
• 5.Characterization of the glycosidic linkage of underivatized disaccharides by interaction with Pb2+ ions.
  A. El Firdoussi, M. Lafitte, J. Tortajada, O. Kone, J.-Y. Salpin
  J. Mass Spectrom., 42(8), 999-1011, 2007
• 6.A study of noncovalent complexes involving single-stranded DNA and polybasic compounds using nanospray mass spectrometry.
  P. Terrier, J. Tortajada, W. Buchmann
  J. Am. Soc. Mass Spectrom., 18(2), 346-358, 2007
• 7.Noncovalent complexes between DNA and basic polypeptides or polyamines by MALDI-TOF.
  P. Terrier, J. Tortajada, G. Zin, W. Buchmann
  J. Am. Soc. Mass Spectrom., 18(11), 1977-1989, 2007
• 8.Structures and fragmentations of cobalt(II)-cysteine complexes in the gas phase.
  W. Buchmann, R. Spezia, G. Tournois, T. Cartailler, J. Tortajada
  J. Mass Spectrom., 42(4), 517-526, 2007
• 9.Electrospray ionization mass spectrometry of oligosaccharides derived from fucoidan of Ascophyllum nodosum.
  R. Daniel, L. Chevolot, M. Carrascal, B. Tissot, P.A.S. Mourao, J. Abian
  Carbohyd. Res., 342(6), 826-834, 2007
• 10.Frontal analysis capillary electrophoresis hyphenated to electrospray ionization mass spectrometry for the characterization of the antithrombin/heparin pentasaccharide complex.
  S. Fermas, F. Gonnet, A. Varenne, P. Gareil, R. Daniel
  Anal. Chem., 79(13), 4987-4993, 2007
• 11.An integrated chemical, mass spectrometric and computational strategy for (quantitative) phosphoproteomics : application to Drosophila melanogaster Kc167 cells.
  B. Bodenmiller, L.N. Mueller, P.G.A. Pedrioli, D. Pflieger, M.A. Junger, J.K. Eng, R. Aebersold, W.A. Tao
  Mol. Biosyst., 3(4), 275-286, 2007
• 12.Current and future radionuclide speciation studies in biological media.
  E. Ansoborlo, L. Bion, D. Doizi, C. Moulin, V. Lourenco, C. Madic, G. Cote, J. Van der Lee,
  V. Moulin
  Radiat Prot Dosim., 127, 97-102, 2007
• 13.Development of a database DACTARI for a radiotoxic element ranking methodology.
  E. Ansoborlo, C. Santucci, J.P. Grouiller, L. Boucher, A. Flury-Hérard, F. Ménétrier, E. Cook,
  V. Moulin
  Radiat Prot Dosim., 127, 526-530, 2007
• 14.A combined spectroscopic and theoretical approach to investigate structural properties of Co(II)/Co(III) tris-cysteinato complexes in aqueous medium.
  C. Bresson, R. Spezia, S. Esnouf, P.-L. Solari, S. Coantic, C. Den Auwer
  New J. Chem., 31(10), 1789-1797, 2007
• 15.Optically active Ru(II) complexes with a chiral Troger's base ligand and their interactions with DNA.
  N. Claessens, F. Pierard, C. Bresson, C. Moucheron, A. Kirsch-De Mesmaeker
  J. Inorg. Biochem., 101(7), 987-996, 2007
• 16.Hydrophilic interaction liquid chromatography for separation and quantification of selected room-temperature ionic liquids.
  G. Le Rouzo, C. Lamouroux, C. Bresson, A. Guichard, P. Moisy, G. Moutiers
  J. Chromatogr. A, 1164(1-2), 139-144, 2007
• 17.Nuclear quantum effects on the nonadiabatic decay mechanism of an excited hydrated electron.
  D. Borgis, P.J. Rossky, L. Turi
  J. Chem. Phys., 127(17), 174508, 2007
• 18.Coarse-graining the accessible surface and the electrostatics of proteins for protein-protein interactions.
  F. Pizzitutti, M. Marchi, D. Borgis
  J. Chem. Theory Comput., 3(5), 1867-1876, 2007
• 19.A coarse-grained protein-protein potential derived from an all-atom force field.
  N. Basdevant, D. Borgis, T. Ha-Duong
  J. Phys. Chem. B, 111(31), 9390-9399, 2007
• 20.Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water.
  M. Duvail, M. Souaille, R. Spezia, T. Cartailler, P. Vitorge
  J. Chem. Phys., 127(3), 034503, 2007
• 21.Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study.
  M. Duvail, R. Spezia, T. Cartailler, P. Vitorge
  Chem. Phys. Lett., 448(1-3), 41-45, 2007
• 22.Understanding reactions with O-2 for Sr-90 measurements by ICP-MS with collision-reaction cell.
  G. Favre, R. Brennetot, F. Chartier, P. Vitorge
  Int. J. Mass Spectrom., 265(1), 15-22, 2007
• 23.Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics
  simulations: application to small peptides.
  M.-P. Gaigeot, M. Martinez, R. Vuilleumier
  Mol. Phys., Special Issue dedicated to Peter Pulay, 105(19-22), 2857-2878, 2007
• 24.Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car-Parrinello dynamics at 300 K.
  G. Gregoire, M.-P. Gaigeot, D.C. Marinica, J. Lemaire, J.-P. Schermann, C. Desfrancois
  Phys. Chem. Chem. Phys., 9(24), 3082-3097, 2007
• 25.A multi-scale ab initio theoretical study of the production of free radicals in swift ion tracks in liquid water.
  M.-P. Gaigeot, R. Vuilleumier, C. Stia, M.E. Galassi, R. Rivarola, B. Gervais, M.F. Politis
  J. Phys. B : At. Mol. Opt. Phys., 40(1), 1-12, 2007
• 26.Relative stabilities of Ce(IV) and Ce(III) limiting carbonate complexes at 5-50°C in Na+ aqueous solutions, an electrochemical study.
  N. Larabi-Gruet, A. Chaussé, L. Legrand, P. Vitorge
  Electrochim. Acta, 52(7), 2401-2410, 2007
• 27.Electrochemical study of indoor atmospheric corrosion layers formed on ancient iron artefacts.
  H. Antony, S. Perrin, P. Dillmann, L. Legrand, A. Chaussé
  Electrochim. Acta, 52(27), 7754-7759, 2007
• 28.Mesoscopic modelling of corrosion phenomena : Coupling between electrochemical and mechanical processes, analysis of the deviation from the Faraday law.
  C. Vautrin-Ul, A. Taleb, J. Stafiej, A. Chaussé, J.-P. Badiali
  Electrochim. Acta, 52(17), 5368-5376, 2007
• 29.Electrochemical grafting by reduction of 4-aminoethylbenzenediazonium salt : Application to the immobilization of (bio)molecules.
  S. Griveau, D. Mercier, C. Vautrin-Ul, A. Chaussé
  Electrochem. Commun., 9(12), 2768-2773, 2007
• 30.Iron compounds electrodeposited onto a transparent semiconductor : Synthesis and characterisation by UV-vis spectroscopy.
  S. Peulon, Q. Baraize, A. Chaussé
  Electrochim. Acta, 52(27), 7681-7688, 2007
• 31.Zn retention by hydroxy-Al and Keggin Al13 interlayered montmorillonite : an EXAFS study.
  M.L. Schlegel, A. Manceau
  Environ. Sci. Technol., 41(6), 1942-1948, 2007
• 32.Presentation and use of a reactive transport code in porous media.
  P. Montarnal, C. Mugler, J. Colin, M. Descostes, A. Dimier, E. Jacquot
  Phys. Chem. Earth, 32(1-7), 507-517, 2007
• 33.Characterization of sulphate sorption on Callovo-Oxfordian argillites by batch, column and through-diffusion experiments.
  F. Bazer-Bachi, M. Descostes, E. Tevissen, P. Meier, B. Grenut, M.-O. Simonnot, M. Sardin
  Phys. Chem. Earth, 32(8-14), 552-558, 2007
• 34.Role of microstructure and heat treatments on the desorption kinetics of tritium from austenitic stainless steels.
  J. Chêne, A.M. Brass, P. Trabuc, O. Gastaldi
  J. Nucl. Mater., 360(2), 177-185, 2007
  (IF2007 = 1,643)
• 35.XPS study of hydrogen and oxygen interactions on the surface of the NiZr intermetaflic compound.
  A. Roustila, J. Chêne, C. Severac
  Int. J. Hydrogen Energ., 32(18), 5026-5032, 2007
• 36.Thermochemistry of monazite-(La) and dissakisite-(La): implications for monazite and allanite stability in metapelites.
  E. Janots, F. Brunet, B. Goffé, C. Poinssot, M. Burchard, L. Cemič
  Contrib. Mineral. Petr., 154(1) 1-14, 2007
• 37.Simultaneous analysis of polychlorinatedbiphenyls and organochlorine pesticipes in water by headspace solid-phase microextraction with gas chromatography-tandem mass spectrometry.
  A. Derouiche, M.R. Driss, J.-P. Morizur, M.-H. Taphanel
  J. Chromatogr. A, 1138(1-2), 231-243, 2007

2008 

1. Selenourea-Ca²⁺ reactions in gas phase. Similarities and dissimilarities with urea and thiourea.
   C. Trujillo, O. Mó, M. Yáñez, J. Tortajada, J.-Y. Salpin
   J. Phys. Chem. B, 112(17), 5479-5486, 2008
2. Ni⁺ reactions with aminoacetonitrile, a potential pre-biological precursor of glycine.
   A.M. Lamsabhi, O. Mó, M. Yáñez, J.-C. Guillemin, V. Haldys, J. Tortajada, J.-Y. Salpin
   J. Mass Spectrom., 43(3), 317-326, 2008
3. Ni⁺ reactions with aminoacrylonitrile, a species of astrochemical relevance.
   A.M. Lamsabhi, O. Mó, M. Yáñez, J-Y. Salpin, V. Haldys, J. Tortajada, J-C. Guillemin
   J. Phys. Chem. A, 112(42), 10509-10515, 2008
4. Sr²⁺-neutral molecules interactions. An Assessment of Theoretical Procedures.
   A. Eizaguirre, M. Yáñez, J. Tortajada,  J.-Y. Salpin
   Chem. Phys. Lett., 464(4-6), 240-244, 2008
5. Interaction of Ca²⁺ with uracil and its thio derivatives in the gas phase.
   C. Trujillo, A.M. Lamsabhi, O. Mó, M. Yánez, J.-Y. Salpin
   Org. Biomol. Chem., 6(20), 3695-3702, 2008
6. Tautomerism of Uracil Probed via Infrared Spectroscopy of Singly Hydrated Protonated Uracil.
   J.M. Bakker, R.K. Sinha, T. Besson, M. Brugnara, P. Tosi, J.-Y. Salpin, P. Maitre
   J. Phys. Chem. A, 112(48), 12393-12400, 2008
7. Computational study on the kinetics of the reaction between Ca²⁺ and urea.
   A. Cimas, J.A. Gamez, O. Mó, M. Yáñez, J.-Y. Salpin
   Chem. Phys. Lett., 456(4-6), 156-161, 2008
8. APCI interface for LC and SEC-MS analysis of synthetic polymers : advantages and limits.
   B. Desmazières, W. Buchmann, P. Terrier, J. Tortajada
   Anal. Chem., 80(3), 783-792, 2008
9. Synthesis and Characterization of Amphiphilic Per-(6-thio-2,3-trimethylsilyl) Cyclodextrin : Application to Langmuir Film Formation
   A. Benkhaled, H. Cheradame, O. Fichet, D. Teyssié, W. Buchmann, P. Guégan
   Carbohyd. Polym., 73(3), 482-489, 2008
10. Proteome analysis of differentiating human myoblasts by dialysis assisted two dimensional gel electrophoresis (DAGE).
    F. Gonnet, B. Bouazza, G. A. Millot, S. Ziaie, L. Garcia, G.S. Butler-Browne, V. Mouly, J. Tortajada, O. Danos, F. Svinartchouk
    Proteomics, 8(2), 264-278, 2008
11. The polyethylene oxide capillary coating is compatible with capillary electrophoresis - mass spectrometry analysis of basic proteins.
    S. Fermas, R. Daniel, F. Gonnet
    Anal. Biochem., 372(2), 258-260, 2008
12. Sulfated oligosaccharides (heparin and fucoidan) binding and dimerization of stromal cell-derived factor-1 (SDF-1/CXCL 12) are coupled as evidenced by affinity CE-MS analysis.
    S. Fermas, F. Gonnet, A. Sutton, N. Charnaux, B. Mulloy, Y. Du, F. Baleux, R. Daniel
    Glycobiology, 18, 1054-1064, 2008
13. Quantitative characterisation of the protein composition of lentiviral vectors by 2D gel approach.
    J. Denard, S. Rundwasser, N. Laroudie, F. Gonnet, L. Naldini, M. Radrizzani, A. Galy, O.-W. Merten, O. Danos, F. Svinartchouk
    Hum. Gene Ther., 19(10), 1192-1193, 2008
14. Quantitative proteomic analysis of protein complexes : Concurrent identification of interactors and their state of phosphorylation.
    D. Pflieger, M.A. Jünger, M. Müller, O. Rinner, H. Lee, P.M. Gehrig, M. Gstaiger, R. Aebersold
    Mol. Cell. Proteomics, 7(2), 326-46, 2008
15. Evaluation of some parameters affecting troublesome pesticide analysis in gas chromatography - ion-trap mass spectrometry.
    C. Przybylski, F. Hommet
    J. Chromatogr. A, 1201(1), 78-90, 2008
16. Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor.
    M. Masella, D. Borgis, P. Cuniasse
    J. Comput. Chem., 29(11), 1707-1724, 2008
17. A Dynamical Model to Explain Hydration Behaviour along the Lanthanide Series.
    M. Duvail, R. Spezia, P. Vitorge
    ChemPhysChem, 9(5), 693-696, 2008
18. Solvation effects on structure and dynamics of Co(III)-Cysteine complexes in water : a DFT-based Molecular Dynamics Study.
    R. Spezia, C. Bresson, C. Den Auwer, M.-P. Gaigeot
    J. Phys. Chem. B, 112(20), 6490-6499, 2008
19. Time-resolved step scan FTIR spectroscopy and DFT investigation on triplet formation in Peridinin-Chlorophyll-a-Protein from Amphidinium carterae at low temperature.
    A. Mezzetti, R. Spezia
    Spectrosc. Int. J., 22(4), 235-250, 2008
20. Time dependent density functional theory molecular dynamics simulations of liquid water radiolysis
    I. Tavernelli, M.-P. Gaigeot, R. Vuilleumier, C. Stia, M.A. Hervé du Penhoat, M.-F. Politis
    ChemPhysChem, 9(14), 2099-2103, 2008
21. Alanine polypeptide structural fingerprints at room temperature : what can be gained from non harmonic Car-Parrinello molecular dynamics simulations.
    M.-P. Gaigeot
    J. Phys. Chem. A., 112, 13507-13517, 2008
22. Stoichiometries and Thermodynamic Stabilities for Aqueous Sulfate Complexes of U(VI).
    T. Vercouter, P. Vitorge, B. Amekraz, C. Moulin
    Inorg. Chem., 47(6), 2180-2189, 2008
23. Evidence of different stoichiometries for the limiting carbonate complexes across the lanthanide(III) series : A capillary electrophoresis-mass spectrometry study.
    V. Philippini, T. Vercouter, J. Aupiais, S. Topin, C. Ambard, A. Chaussé, P. Vitorge
    Electrophoresis, 29(10), 2041-2050, 2008
24. Precipitation of ALn(CO₃)₂, xH₂O and Dy₂(CO₃)₃, xH₂O compounds from aqueous solutions for A⁺= Li⁺, Na⁺, K⁺, Cs⁺, NH₄⁺, and Ln³⁺ = La³⁺, Nd³⁺, Eu³⁺, Dy³⁺.
    V. Philippini, T. Vercouter, A. Chaussé, P. Vitorge
    J. Solid State Chem., 181(9), 2143-2154, 2008
25. What can quantum chemistry tell us about Pa(v) hydration and hydrolysis?
    B. Siboulet, C.J. Marsden, P. Vitorge
    New J. Chem., 32(12), 2080-2094, 2008
26. Yukawa multipole electrostatics and non-trivial coupling between electrostatic and dispersion interactions in electrolytes.
    R. Kjellander, R. Ramirez
    J. Phys. : Condens. Matter., 20, 494209, 2008
27. Study of archaeological artefacts to refine the model of iron long-term indoor atmospheric corrosion.
    J. Monnier, L. Legrand, L. Bellot-Gurlet, E. Foy, S. Reguer, E. Rocca, P. Dillmann, D. Neff, F. Mirambet, S. Perrin, I. Guillot
    J. Nucl. Mater., 379(1-3), 105-111, 2008
28. Carbonate and sulphate green rusts - Mechanisms of oxidation and reduction.
    H. Antony, L. Legrand, A. Chaussé
    Electrochim. Acta, 53(24), 7146-7156, 2008
29. Study of FeII / FeIII ratio in thin films of carbonate or sulphate green rusts obtained by potentiostatic electrosynthesis.
    H. Antony, J. C. Rouchaud, E. Chassaing, L. Legrand, A. Chaussé
    Electrochim. Acta, 53(24), 7173-7181, 2008
30. Studies of electrodeposition from Mn(II) species of thin layers of Birnessite onto transparent semiconductor.
    N. Larabi-Gruet, S. Peulon, A. Lacroix, A. Chaussé
    Electrochim. Acta, 53(24), 7281-7287, 2008
31. Numerical simulations of spatial heterogeneity formation in metal Corrosion.
    C. Vautrin-Ul, H. Mendy, A. Taleb, A. Chaussé, J. Stafiej, J.-P. Badiali
    Corros. Sci., 50(8), 2149-2158, 2008
32. Electrochemical grafting of organic coating onto gold surfaces: Influence of the electrochemical conditions on the grafting of nitrobenzene diazonium salt
    J. Haccoun, C. Vautrin-Ul, A. Chaussé, A. Adenier
    Prog. Org. Coat., 63(1), 18-24, 2008
33. Oxidation of FeS by oxygen-bearing weakly acidic solutions.
    P. Chirita, M. Descostes, M.L. Schlegel
    J. Colloid Interf. Sci., 321(1), 84-95, 2008
34. Corrosion of iron and low alloyed steel within a water saturated brick of clay under anaerobic deep geological disposal conditions: An integrated experiment
    F.A. Martin, C. Bataillon, M.L. Schlegel
    J. Nu. Mater., 379(1-3), 80-90, 2008
35. Metal corrosion and argillite transformation at the water-saturated, high temperature iron-clay interface: a microscopic-scale study.
    M.L. Schlegel, C. Bataillon, K. Benhamida, C. Blanc, D. Menut, J.-L. Lacour
    Appl. Geochem., 23(9), 2619-2633, 2008
36. Diffusion of anionic species in Callovo-Oxfordian argillites and Oxfordian limestones (Meuse-Haute Marne, France).
    M. Descostes, V. Blin, F. Bazer-Bachi, P. Meier, B. Grenut, J. Radwan, M.L. Schlegel, S. Buschaert, D. Coelho, E. Tevissen
    Appl. Geochem., 23(4), 655-677, 2008
37. Polarized EXAFS characterization of the sorption mechanism of yttrium on hectorite.
    M.L. Schlegel
    Radiochim. Acta, 96(9-11), 667-672, 2008
38. Tritium deformation interactions in fcc austenitic steels.
    J. Chêne
    Fusion Sci. Technol., 54(2), 506-509, 2008
39. Tritium release and trapping in austenitic stainless steels : role of microstructure and desorption anneal.
    J. Chêne, P. Trabuc, O. Gastaldi
    Fusion Sci. Technol., 54(2), 510-514, 2008

2009

1. Influence of instrumental parameters on the kinetic energy of ions and plasma temperature for a hexapole collision/reaction-cell-based inductively coupled plasma quadrupole mass spectrometer.
   G. Favre, R. Brennetot, F. Chartier, J. Tortajada
   Appl. Spectrosc., 63(2), 207-213, 2009
2. Affinity capture using chimeric membrane proteins bound to magnetic beads for rapid ligand screening by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.
   C. Legros, C. Guette, M.F. Martin-Eauclaire, M. Goyffon, J. Tortajada
   Rapid Commun. Mass Spectrom., 23(6), 745-755, 2009
3. Gas-Phase Interactions Between Lead(II) Ions and Thiouracil Nucleobases: A Combined Experimental and Theoretical Study.
   J.-Y. Salpin, S. Guillaumont, J. Tortajada, A.M. Lamsabhi
   J. Am. Soc. Mass Spectrom., 20(3), 359-369, 2009
4. Tautomerism of cytosine probed by gas phase IR spectroscopy.
   J.M. Bakker, J.-Y. Salpin, P. Maitre
   Int. J. Mass Spectrom., 283 (1-3), 214-221 Sp. Iss. 2009
5. A new method for the determination of the relative affinity of a ligand against various DNA sequences by electrospray ionization mass spectrometry. Application to a polyamide minor groove binder.
   W. Buchmann, A. Boutorine, L. Halby, J. Tortajada, E. De Pauw
   J. Mass Spectrom., 44(8), 1171-1181, 2009 
6. Quantitative proteomic analysis of lentiviral vectors using 2-DE.
   J. Denard, S. Rundwasser, N. Laroudie, F. Gonnet, L. Naldini, M. Radrizzani, A. Galy, O.-W. Merten, O. Danos, F. Svinartchouk
   Proteomics, 9(14), 3666-3676, 2009
7. Nanovesicles released by Dictyostelium cells : a potential carrier for drug delivery.
   F. Lavialle, S. Deshayes, F. Gonnet, E. Larquet, S. G. Kruglick, N. Boisset, R. Daniel, A. Alfsen, I. Tatischeff
   Int. J. Pharm., 380(1-2), 206-215 2009
8. Hyphenation of surface plasmon resonance imaging to MALDI mass spectrometry by on-chip MS and tandem MS analysis.
   S. Bellon, W. Buchmann, F. Gonnet, N. Jarroux, M. Anger-Leroy, F. Guillonneau, R. Daniel
   Anal. Chem., 81(18), 7695-7702, 2009
9. Combination of 1H nuclear magnetic resonance spectroscopy and mass spectrometry as tools for investigation of the thermolytic and solvolytic effects: Case of carbamates analysis.
   C. Przybylski, V. Bonnet
   J. Chromatogr. A, 1216(23), 4787-4797, 2009
10. Method for routine screening of pesticides and metabolites in meat based baby-food using extraction and gas chromatography-mass spectrometry.
    C. Przybylski, C. Segard
    J. Sep. Sci., 32(11), 1858-1867, 2009
11. Use of spermine and thiabendazole as analyte protectants to improve direct analysis of 16 carbamates by gas chromatography-mass spectrometry in green vegetable matrices.
    C. Przybylski, V. Bonnet
    Anal. Bioanal. Chem., 394(4),1147-1159, 2009
12. Cobalt distribution in keratinocyte cells indicates nuclear and perinuclear accumulation and interaction with magnesium and zinc homeostasis.
    R. Ortega, C. Bresson, A. Fraysse, C. Sandre, G. Deves, C. Gombert, M. Tabarant, P. Bleuet, H. Seznec, A. Simionovici, P. Moretto, C. Moulin
    Toxicol. Lett., 188(1), 26-32, 2009 
13. MDVRY : a polarizable classical molecular dynamics package for biomolecules.
    M. Souaille, H. Loirat, D. Borgis, M.-P. Gaigeot
    Comput. Phys. Commun., 180, 276-301, 2009
14. Protonated urea Collision-Induced Dissociation. Comparison of experiments and chemical dynamics simulations.
    R. Spezia, J.-Y. Salpin, M.-P. Gaigeot, W. L. Hase, K. Song
    J. Phys. Chem. A, 113(50), 13853-13862, 2009 
15. What first principles molecular dynamics can tel l us about EXAFS spectroscopy of radioactive heavy metal cations in water.
    M. Duvail, P. d’Angelo, M.-P. Gaigeot, P. Vitorge, R. Spezia
    Radiochim. Acta, 97(7), 339-346, 2009
16. Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+ binding Chalcogen-Chalcogen bridges : a compared MP2 and B3LYP study.
    Y. Jeanvoine, R. Spezia
    J. Phys. Chem. A, 113(27), 7878-7887, 2009 
17. Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy.
    A. Cimas, T.D. Vaden, T. S. J. A. de Boer, L.C. Snoek, M.-P. Gaigeot
    J. Chem. Theor. Comput., 5, 1068, 2009
18. Ionization and fragmentation of water clusters by fast highly charged ions.
    L. Adoui, A. Cassimi, B. Gervais, L. Guillaume, S. Legendre, P. Lopez-Tarifa, M.-F. Politis, M.A. Herve du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, M. Alcami, F. Martin
    J. Phys. B : At. Mol. Opt. Phys., 42, 075101, 2009
19. Classical density functional theory of solvation in molecular solvents: Angular grid implementation.
    L. Gendre, R. Ramirez, D. Borgis
    Chem. Phys. Lett., 474(4-6), 366-370, 2009
20. Unravelling the conformational dynamics of the aqueous Alanine dipeptide with first principle molecular dynamics.
    M.-P. Gaigeot
    J. Phys. Chem. B, (Letters Section), 113, 10059, 2009
21. A polarizable coarse-grained water model for coarse-grained proteins simulations.
    T. Ha-Duong, N. Basdevant, D. Borgis
    Chem. Phys. Lett., 468, 79-82, 2009
22. Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: A molecular dynamics study of structure and dynamics of the whole series.
    M. Duvail, P. Vitorge, R. Spezia
    J. Chem. Phys., 130(10), 2009
23. Trace Metal Speciation by Capillary Electrophoresis Hyphenated to Inductively Coupled Plasma Mass Spectrometry: Sulfate and Chloride Complexes of Np(V) and Pu(V).
    S. Topin, J. Aupiais, N. Baglan, T. Vercouter, P. Vitorge, P. Moisy
    Anal. Chem., 81(13), 5354-5363, 2009
24. Speciation of Technetium(IV) in Bicarbonate Media.
    I. Alliot, C. Alliot, P. Vitorge, M. Fattahi
    Environ. Sci. Technol., 43(24), 9174-9182, 2009 
25. Novel 4-carboxyphenyl-grafted screen-printed electrode for trace Cu(II) determination.
    S. Betelu, C. Vautrin-Ul, A. Chaussé
    Electrochem. Commun., 11(2), 383-386 2009
26. Screen-printed electrografted electrode for trace uranium analysis.
    S. Betelu, C. Vautrin-Ul, J. Ly, A. Chaussé
    Talanta, In Press, Corrected Proof, Available online 8 July 2009
27. Use of the microchannel dimensions for studying assisted ion transfers at liquid-liquid supported microinterface.
    S. Peulon
    Electrochim. Acta, 54(5), 1537-1544, 2009
28. Interaction between uranium (VI) and siderite (FeCO3) surfaces in carbonate solutions.
    A. Ithurbide, S. Peulon, F. Miserque, C. Beaucaire, A. Chaussé
    Radiochim. Acta, 97(3), 177-180, 2009
29. Sites of Lu(III) sorbed to and coprecipitated with Hectorite.
    N. Finck, M.L. Schlegel, D. Bosbach
    Environ. Sci. Technol., 43(23), 8807-8812, 2009
30. Uranium Uptake by Hectorite and Montmorillonite: A Solution Chemistry and Polarized EXAFS Study.
    M.L. Schlegel, M. Descostes
    Environ. Sci. Technol., 43(22), 8593-9598, 2009
31.  Selenite and Selenate Reduction by Siderite: in situ and ex situ XAS Experiments.
    V. Badaut, M.L. Schlegel, M. Descostes, P. Zeller, G. Moutiers
    Geochim. Cosmochim. Acta, 73(13), A67 Suppl., 2009
32. Electrochemical study of FeS corrosion in acid solutions in the presence of benzothiazolic compounds.
    P. Chirita, A. Samide, A. Ciuciu, M. Descostes, M.L. Schlegel
    Geochim. Cosmochim. Acta, 73(13), A220 Suppl., 2009
33. Lu(III) coprecipitation with hectorite: A P-EXAFS approach.
    N. Finck, M.L. Schlegel, D. Bosbach
    Geochim. Cosmochim. Acta, 73(13), A376 Suppl., 2009
34. Mechanisms of U(VI) retention on montmorillonite and hectorite.
    M.L. Schlegel
    Geochim. Cosmochim. Acta, 73(13), A1175 Suppl., 2009
35. Electrophoretic deposition of siderite thin layers: Influence of electrode potential and deposition time.
    A. Ithurbide, S. Peulon, F. Miserque, C. Beaucaire, A. Chaussé, Ch. Poinssot
    Thin Solid Films, Acceptée Available online 15 August 2009
36. Molecular dynamics and room temperature vibrational properties of deprotonated phosphorylated serine.
    A. Cimas, P. Maitre, G. Ohanessian, M.-P. Gaigeot
    J. Chem. Theory. Comput., Acceptée

Formations attachées

Ecole doctorale

« Des Génomes aux Organismes »

L’Ecole Doctorale « Des Génomes Aux Organismes » GAO (Co-accréditée avec l’UVSQ) dispense une formation en quatre filières : "Analyse des Génomes", "Biologie Moléculaire et Cellulaire des Grandes Fonctions", "Interactions Hôtes-Agents infectieux" et "Analyse Structurale des Biomolécules". C’est dans cette dernière filière que le laboratoire propose chaque année un module intitulé "Etudes des macromolécules biologiques par spectrométrie de masse" - 3 ECTS. Cette formation est limitée à 6 personnes, du fait de l'utilisation des spectromètres de masse de Recherche du laboratoire.

Objectifs de la Formation :

L’objectif de cette formation de haut niveau est de fournir à des étudiants biologistes (ou chimistes et physiciens) des notions de spectrométrie de masse leur permettant d’appréhender l’étude du vivant non pas uniquement par la génomique ou la transcriptomique mais aussi par la protéomique. Une journée de cours et trois journées et demi de travaux pratiques sur des appareils de recherche permettent de montrer aux étudiants l’intérêt de la spectrométrie de masse pour l’identification à partir d’un mélange complexe (tissu ou cellules) ou la caractérisation fine (modifications post-traductionnelles) des protéines grâce à ce nouveau champ d’activité.

Masters attachés

• Master Physique, Chimie et Application au Vivant
• Master Génie des Matériaux

Responsable du laboratoire : Professeur Jeanine Tortajada

Tél. : 33 (0) 1 69 47 76 58

Courriel : jeanine.tortajada@univ-evry.fr

EQUIPEMENTS

Spectrométrie de masse

• Trappe Ionique SATURNE 3 (Varian)
• Triple quadripôle API 2000 système HPLC/MS/MS (Applied Biosystem)
• Spectromètre de masse MALDI-TOF VOYAGER-DE™ STR (Applied Biosystem)
• Spectromètre de masse Q-STAR PULSAR i (Applied Biosystem)
• Trappe Ionique ESQUIRE 3000 Plus (Bruker)
• Spectromètre de masse LTQ orbitrap XL™ (Thermo Scientific)

Chromatographie

• Electrophorèse Capillaire HP3D (Agilent)
• Chromatographie CPG Varian 3900
• HPLC (Watters, Merk)
• Chaîne HPLC (Perkin Elmer)
• Nano-L-C (Systeme LC Packings)

Spectroscopie

• MEB XL30(Philips)
• IR-FT IFS 28 (Bruker)
• Spectrophotomètre UV-Visible (Varian)

Modélisation

• Parc de Stations de Travail (IBM) et le cluster

Autres équipements disponibles au CEA

• Spectroscopie de photoélectrons XPS
• Microsonde Nucléaire
• Absorption X induite par rayonnement synchrotron XANES

SITE WEB

• http://www.lambe.univ-evry.fr/