Publikationen in Zusammenarbeit mit Forschern von University of Minnesota (11)

2010

  1. Molecular dynamics simulation of bovine pancreatic ribonuclease A-CpA and transition state-like complexes

    Journal of Physical Chemistry B, Vol. 114, Núm. 21, pp. 7371-7382

2006

  1. Nucleophilic attack on phosphate diesters: A density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

    Journal of Physical Chemistry B, Vol. 110, Núm. 23, pp. 11525-11539

  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. Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: Insight into thio effects in RNA transesterification

    Journal of Physical Chemistry B, Vol. 109, Núm. 42, pp. 19987-20003

  2. Kinetic isotope effects on thio-substituted biological phosphoryl transfer reactions from density-functional theory

    Chemical Communications, pp. 3909-3911

  3. Theoretical methods that help understanding the structure and reactivity of gas phase ions

    International Journal of Mass Spectrometry, Vol. 240, Núm. 1, pp. 37-99

2004

  1. Hybrid QM/MM study of thio effects in transphosphorylation reactions: The role of solvation

    Journal of the American Chemical Society, Vol. 126, Núm. 24, pp. 7504-7513

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

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

  3. The Structure and Stability of Biological Metaphosphate, Phosphate, and Phosphorane Compounds in the Gas Phase and in Solution

    Journal of the American Chemical Society, Vol. 126, Núm. 6, pp. 1654-1665

2003

  1. Hybrid QM/MM study of thio effects in transphosphorylation reactions

    Journal of the American Chemical Society, Vol. 125, Núm. 24, pp. 7178-7179

  2. Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus

    Theoretical Chemistry Accounts