Publications en collaboration avec des chercheurs de University of Minnesota (12)

2009

  1. Unraveling the mechanisms of ribozyme catalysis with multiscale simulations

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 377-408

2008

  1. Allenl azide cycloaddtion chemistry. Photochemical initiation and cul mediation leads to improved regioselectivity

    Organic Letters, Vol. 10, Núm. 8, pp. 1665-1668

  2. Characterization of the switch in the mechanism of an intramolecular Diels-Alder reaction

    Journal of Organic Chemistry, Vol. 73, Núm. 2, pp. 467-473

  3. Role of Mg2+ in hammerhead ribozyme catalysis from molecular simulation

    Journal of the American Chemical Society, Vol. 130, Núm. 10, pp. 3053-3064

2007

  1. Cyclization cascade of allenyl azides: A dual mechanism

    Journal of the American Chemical Society, Vol. 129, Núm. 24, pp. 7638-7646

  2. Insight into the role of Mg2+ in hammerhead ribozyme catalysis from X-ray crystallography and molecular dynamics simulation

    Journal of Chemical Theory and Computation, Vol. 3, Núm. 2, pp. 325-327

2006

  1. Multilevel and density functional electronic structure calculations of proton affinities and gas-phase basicities involved in biological phosphoryl transfer

    Journal of Physical Chemistry A, Vol. 110, Núm. 2, pp. 791-797

  2. QCRNA 1.0: A database of quantum calculations for RNA catalysis

    Journal of Molecular Graphics and Modelling, Vol. 25, Núm. 4, pp. 423-433

2005

  1. Ellipticity: A convenient tool to characterize electrocyclic reactions

    Chemistry - A European Journal, Vol. 11, Núm. 6, pp. 1734-1738

  2. Pseudorotation barriers of biological oxyphosphoranes: A challenge for simulations of ribozyme catalysis

    Chemistry - A European Journal, Vol. 11, Núm. 7, pp. 2081-2093

2004

  1. Pseudorotation of natural and chemically modified biological phosphoranes: Implications for RNA catalysis

    ChemPhysChem, Vol. 5, Núm. 7, pp. 1045-1049

  2. Theoretical study of the vinyl allene oxide to cyclopent-2-en-1-one rearrangement: Mechanism, torquoselectivity and solvent effects

    Journal of Organic Chemistry, Vol. 69, Núm. 11, pp. 3635-3644