CP 7 : Systèmes moléculaires organisés et Biologie

Liste des publications des résultats scientifiques obtenus grâce aux moyens informatiques de l'IDRIS depuis janvier 2001 :

Année 2009
Année 2007
Année 2006
Année 2005
Année 2003
Année 2002
Année 2001

Année 2009

• C. VENIEN-BRYAN, S. JONIC, V. SKAMNAKI, N. BROWN, N. BISCHLER, N.G. OIKONOMAKOS, N. BOISSET,L. N. JOHNSON
  The structure of phosphorylase kinase holoenzyme at 9.9 a resolution and location of the catalytic subunit and the substrate glycogen phosphorylase.
  Structure, 17, 117-127. (2009) - Projet IDRIS 092174
  

• S. MARZI, A.G. MYASNIKOV, A. SERGANOV, C. EHRESMANN, P. ROMBY, M. YUSUPOV, B. P. KLAHOLZ
  Structured mRNAs Regulate Translation Initiation by Binding to the Platform of the Ribosome.
  Cell, 2007, 130, 1019?1031. (2007) - Projet IDRIS 071853
  
• E. KRIEGER, L. LEGER, M-P. DURRIEU, N. TAIB, P. BOND, M. LAGUERRE, R. LAVERY, M. S. P. SANSOM, M. BAADEN
  Atomistic modeling of the membrane-embedded synaptic fusion complex: a grand challenge project on the DEISA HPC infrastructure
  Parallel Computing 2007 in Juelich, proceeding (2007) - Projet IDRIS 071714
• P. SOININEN
  Menbrane fusion and the SNARE protein complex
  CSC News 3/2007 (2007) - Projet IDRIS 071714
• T. CRETY, T.E. MALLIAVIN
  The conformational landscape of the ribosomal protein S15 and its influence on the protein interaction with 16S RNA.
  Biophys J. 2007 Jan 26; [Epub ahead of print] PMID: 17259282 [PubMed - as supplied by publisher] (2007) - Projet IDRIS 071410

• F. LECLERC AND M. KARPLUS
  Two-Metal-Ion Mechanism for Hammerhead-Ribozyme Catalysis
  J. Phys. Chem., 110 (7), 3395 -3409, (2006) - Projet IDRIS 061413

• 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

• 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

• 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

© CNRS - IDRIS, 13/01/2012