Archives 2001 - 2005 : CT 7 - Dynamique moléculaire appliquée à la biologie

Liste des publications des résultats scientifiques obtenus grâce aux moyens informatiques de l'IDRIS entre 2001 et 2005.

Année 2005

  • V. NOGUERA, O. WALKER, N. ROUHIER, JP JACQUOT, I. KRIMM, JM LANCELIN, NMR reveals a novel glutaredoxin-glutaredoxin interaction interface J Mol Biol. 2005, 353(3), 629-41 (2005) - Projet IDRIS 051862

Année 2003

  • M. BAADEN, F. BERNY , C. MADIC, AND G. WIPFF, Theoretical studies on Lanthanide cation extraction by picolinamides: ligand-cation interactions and interfacial behavior Solvent Extraction Ion Exchange, 21, 199-219 (2003) - Projet IDRIS 030035
  • R. SCHURHAMMER AND G. WIPFF, Uranyl Extraction by TBP from a Nitric Aqueous Solution to SC-CO2: MD Simulations of Phase Demixing and Interfacial Systems In Separations and Processes Using Supercritical Carbon Dioxide , ACS , Eds A. S. Gopalan, C. Wai, H. Jacobs, ACS 2003, Chap. 15, 223-244 (2003) - Projet IDRIS 030035
  • B. COUPEZ AND G. WIPFF, Uranyl Complexes with Diamide Ligands: A QM study of Chelating Properties in the Gas Phase Inorg. Chem. 42, 3693-3703 (2003) - Projet IDRIS 030035
  • PHILIPPE VAYSSIÈRE AND GEORGES WIPFF, Importance of Counterions in Alkali and Alkaline Earth Cation Extraction by 18-Crown-6: Molecular Dynamics Studies at the Water / SC-CO2 Interface Phys. Chem. Chem. Phys. 5, 2842-2850 (2003) - Projet IDRIS 030035
  • ALAIN CHAUMONT, ETIENNE ENGLER AND GEORGES WIPFF, Uranyl and Strontium Nitrate Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation Inorg. Chem. 42, 5348-5356 (2003) - Projet IDRIS 030035
  • ALAIN CHAUMONT, GEORGES WIPFF, Solvation of M3+ lanthanide cations in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation Phys. Chem. Chem. Phys. 5, 3481-3488 (2003) - Projet IDRIS 030035
  • NICOLAS GALAND AND GEORGES WIPFF, Solvation of benzene derivatives in SC-CO2: a molecular dynamics study of fluorination effects New J. Chem. 27, 1319-1325 (2003) - Projet IDRIS 030035
  • B. COUPEZ, C. BOEHME AND G. WIPFF, Importance of Interfacial Phenomena and Synergistic Effects in Cation Extraction by Dithiophosphinic Ligands: a Molecular Dynamics Study J. Phys. Chem B, 107, 9484-9490 (2003) - Projet IDRIS 030035
  • RACHEL SCHURHAMMER, PHILIPPE VASSIÈRE AND GEORGES WIPFF, 18-Crown-6 and its hydrates: bridging, but versatile hydrogen bond. A theoretical study of static and dynamic properties J. Phys. Chem B, 107, in press (2003) - Projet IDRIS 030035
  • PIERRE JOST, ALAIN CHAUMONT AND GEORGES WIPFF, Interfacial activity of the diprotonated 222 cryptand at the water / oil interface revealed by molecular dynamics simulations Supramol. Chem.,15, 133-142 (2003) - Projet IDRIS 030035
  • A. CHAUMONT, E. ENGLER AND G. WIPFF, Halide Anion Capture and Recognition by a Tetrahedral Tetraammonium Receptor in Water: A Molecular Dynamics Investigation Chem. Eur. J. 9, 635-643. (2003) - Projet IDRIS 030035
  • T.E. MALLIAVIN, J. GAU, K. SNOUSSI, J.L. LEROY, Stability of the i-motif structure is related to the interactions between phosphodiester backbones Biophys. J. 84, 3838-3847 (2003) - Projet IDRIS 031410
  • T.E. MALLIAVIN, J. GAU, K. SNOUSSI, J.L. LEROY, The NMR structure of [Xd(C2)]4 investigated by molecular dynamics simulations Magn. Reson. Chem., 41, 18-25 (2003) - Projet IDRIS 031410

Année 2002

  • M. BAADEN, R. SCHURHAMMER AND G. WIPFF Molecular dynamics study of the uranyl extraction by TBP: demixing of water / oil / TBP solutions with a comparison of supercritical CO2 and chloroform. J. Phys. Chem. B 106, 434-441 (2002) - Projet IDRIS 030035
  • C. BOEHME AND G. WIPFF Carbamoylphosphine oxide complexes of trivalent lanthanide cations: the role of counterions, ligand binding mode and protonation investigated by quantum mechanical calculations Inorg. Chem. 41, 727-737 (2002) - Projet IDRIS 030035
  • R. SCHURHAMMER AND G. WIPFF Interfacial activity of nitric acid at the water / SC-CO2 interface: a molecular dynamics investigation New J. Chem. 26, 229-233 (2002) - Projet IDRIS 030035
  • PIERRE JOST, NICOLAS GALAND, RACHEL SCHURHAMMER AND GEORGES WIPFF 222 cryptand and its cryptates at the water / chloroform interface: molecular dynamics investigations of concentrated solutions Phys. Chem. Chem. Phys. 4, 335-344 (2002) - Projet IDRIS 030035
  • MICHAEL BÜHL, GEORGES WIPFF Hydronium Ion Complex of 18-Crown-6: Where Are the Protons? A Density Functional Study of Static And Dynamic Properties J. Amer. Chem. Soc. 124, 4473-4480 (2002) - Projet IDRIS 030035
  • ALAIN CHAUMONT AND GEORGES WIPFF Macrotricyclic quaternary tetraammonium receptors: halide anion recognition and interfacial activity at an aqueous interface.A molecular dynamics investigation J. Comput. Chem. 23, 1532-1543 (2002) - Projet IDRIS 030035
  • C. BOEHME, B. COUPEZ AND G. WIPFF Interaction of M3+ lanthanide cations with malonamide ligands and their thia analogues: a quantum mechanics study of monodentate vs bidentate binding, counterion effects and ligand protonation J. Phys. Chem. A 106, 6487-6498. (2002) - Projet IDRIS 030035
  • LOÏC J. CHARBONNIÈRE, RAYMOND ZIESSEL, MARCO MONTALTI, LUCA PRODI, NELSI ZACCHERONI, CHRISTIAN BOEHME, GEORGES WIPFF Luminescent Lanthanide Complexes of a bis-bipyridine-phosphine-oxide Ligand as Tools for Anion Detection J. Amer. Chem. Soc.124, 7779-7788 (2002) - Projet IDRIS 030035
  • BERNARD COUPEZ, CHRISTIAN BOEHME, AND GEORGES WIPFF Interaction of bifunctional carbonyl and phosphoryl ligands with M3+ lanthanide cations: how strong is the bidentate effect ? The role of Ligand size and counterions investigated by Quantum Mechanics Phys. Chem. Chem. Phys., 4, 5716-5729 (2002) - Projet IDRIS 030035
  • PHILIPPE VAYSSIÈRE AND GEORGES WIPFF Ethers, crown ethers and 18-crown-6 - K+ complexes at a water / SC-CO2 interface: a molecular dynamics study Phys. Chem. Chem. Phys., 5, 127-135 (2002) - Projet IDRIS 030035
  • T.E. MALLIAVIN, E. GIUDICE Analysis of peptide rotational diffusion by homonuclear NMR Biopolymers, 63, 335-342 (2002) - Projet IDRIS 031410

Année 2001

  • M. BAADEN, F. BERNY AND G. WIPFF The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics Investigation J. Mol. Liquids (2001) - Projet IDRIS 030035
  • F. BERNY AND GEORGES WIPFF Interaction of M3+ lanthanide cations with amide, urea, thioamide and thiourea derivatives: a quantum mechanics study J. Chem. Soc. Perkin Trans, 73-82. (2001) - Projet IDRIS 030035
  • CHRISTIAN BOEHME AND GEORGES WIPFF The Energetic and Structural Effects of Steric Crowding in Phosphate and Dithiophosphinate Complexes of Lanthanide M3+ Cations. A Computational Study Chem. Eur. J., 7, 1398-1407. (2001) - Projet IDRIS 030035
  • RACHEL SCHURHAMMER, FREDERIC BERNY AND GEORGES WIPFF Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation Phys. Chem. Chem. Phys., 3, 647-656. (2001) - Projet IDRIS 030035
  • G. WIPFF Molecular dynamics simulations on cation complexation and extraction in Calixarene-2001, J. Harrowfield, J. Vicens, Z. Asfari, V. Böhmer Ed., Kluwer Acad. Pub, 312-333. . (2001) - Projet IDRIS 030035
  • M. BAADEN , M. BURGARD , C. BOEHME AND G. WIPFF Lanthanide cation binding to a phosphoryl-calix[4]arene: the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations Phys. Chem. Chem. Phys. 3, 1317-1325. (2001) - Projet IDRIS 030035
  • L. SÉMON, C. BOEHME, I. BILLARD, C. HENNIG, K. LÜTZENKIRCHEN, T. REICH, A. ROßBERG, I. ROSSINI, G. WIPFF Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation PhysChemPhys, 2, 591-598. (2001) - Projet IDRIS 030035
  • R. SCHURHAMMER, E. ENGLER AND G. WIPFF Hydrophobic ions in TIP5P water and at a water / chloroform interface. The effect of sign inversion investigated by MD and FEP simulations J. Phys. Chem. B, 105, 10700-10708. (2001) - Projet IDRIS 030035
  • M. DOBLER, P. GUILBAUD, A. DEDIEU, G. WIPFF Interaction of trivalent lanthanide cations with nitrate anions: a quantum chemical investigation of monodentate / bidentate binding modes New J. Chem. 25, 1458-1465 (2001) - Projet IDRIS 030035
  • M. BAADEN, M. BURGARD AND G. WIPFF TBP at the water / oil interface and in water / oil microemulsions: the effect of TBP concentration and water acidity investigated by molecular dynamics simulations J. Phys. Chem. B 105, 11131-11141. (2001) - Projet IDRIS 030035
  • G. WIPFF Development of technologies on efficient decontamination of radioactive wastes based on new organophosphorus ionophores European Commission, EEC Report 19951, EURATOM, Nuclear Science and Technology, 96 Pages, (2001). - Projet IDRIS 030035