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Summary

Country: Germany

Publications

  1. ncbi request reprint Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles
    Tell Tuttle
    Max Planck Institut fur Kohlenforschung, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem B 111:7665-74. 2007
  2. ncbi request reprint A QM/MM study of the Bergman reaction of dynemicin A in the minor groove of DNA
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    Max Planck Institut fur Kohlenforschung, Kaiser Wilhelm Platz 1, D 45470, Mulheim an der Ruhr, Germany
    J Phys Chem B 111:8321-8. 2007
  3. ncbi request reprint Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis
    Alois Fürstner
    Max Planck Institut fur Kohlenforschung, 45470 Mulheim Ruhr, Germany
    Chemistry 13:135-49. 2007
  4. ncbi request reprint Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational study
    Tell Tuttle
    Max Planck Institut fur Kohlenforschung, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem B 110:19685-95. 2006
  5. doi request reprint Design of a new warhead for the natural enediyne dynemicin A. An increase of biological activity
    Elfi Kraka
    Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, California 95211 0110, USA
    J Phys Chem B 112:2661-70. 2008
  6. doi request reprint OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
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    WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, UK G1 1XL
    Phys Chem Chem Phys 10:2159-66. 2008
  7. ncbi request reprint Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism
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    Department of Theoretical Chemistry, Goteborg University, Sweden
    J Am Chem Soc 126:5093-107. 2004
  8. ncbi request reprint The ozonation of silanes and germanes: an experimental and theoretical investigation
    Janez Cerkovnik
    Department of Chemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, P O Box 537, 1000 Ljubljana, Slovenia
    J Am Chem Soc 128:4090-100. 2006
  9. ncbi request reprint Docking, triggering, and biological activity of dynemicin A in DNA: a computational study
    Tell Tuttle
    Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, California 95211 0110, USA
    J Am Chem Soc 127:9469-84. 2005
  10. ncbi request reprint The reactivity of calicheamicin gamma(1)(I) in the minor groove of DNA: the decisive role of the environment
    Elfi Kraka
    Department of Chemistry and Department of Physics, University of the Pacific, Stockton, CA 95211 0110, USA
    Chemistry 13:9256-69. 2007

Collaborators

Detail Information

Publications12

  1. ncbi request reprint Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles
    Tell Tuttle
    Max Planck Institut fur Kohlenforschung, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem B 111:7665-74. 2007
    ....
  2. ncbi request reprint A QM/MM study of the Bergman reaction of dynemicin A in the minor groove of DNA
    Tell Tuttle
    Max Planck Institut fur Kohlenforschung, Kaiser Wilhelm Platz 1, D 45470, Mulheim an der Ruhr, Germany
    J Phys Chem B 111:8321-8. 2007
    ..In both cases the anionic charge of dynemicin A is largely shielded by water solvation and ion pair formation so that it does not significantly affect the energetics of the Bergman cyclization...
  3. ncbi request reprint Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis
    Alois Fürstner
    Max Planck Institut fur Kohlenforschung, 45470 Mulheim Ruhr, Germany
    Chemistry 13:135-49. 2007
    ....
  4. ncbi request reprint Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational study
    Tell Tuttle
    Max Planck Institut fur Kohlenforschung, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem B 110:19685-95. 2006
    ..The results of this investigation shed new light on the effects of mutations in the binding site of 4-OT and consequently on how the enzyme binds the active substrate...
  5. doi request reprint Design of a new warhead for the natural enediyne dynemicin A. An increase of biological activity
    Elfi Kraka
    Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, California 95211 0110, USA
    J Phys Chem B 112:2661-70. 2008
    ..d(CCAGTAGTAG) throughout the triggering and Bergman reactions. The implications and the consequences of using DADs to exploit the differences between normal and tumor cells and to design a nontoxic antitumor drugs are discussed...
  6. doi request reprint OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
    Tell Tuttle
    WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, UK G1 1XL
    Phys Chem Chem Phys 10:2159-66. 2008
    ..As an illustrative application, we present QM and QM/MM calculations on the binding between antibody 34E4 and a hapten, where OM3-D performs better than the methods without dispersion terms (AM1, OM3)...
  7. ncbi request reprint Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism
    Tell Tuttle
    Department of Theoretical Chemistry, Goteborg University, Sweden
    J Am Chem Soc 126:5093-107. 2004
    ..The importance of the 3hJ(NC') and 1J(N-H) constants as descriptors for the H-bond is emphasized...
  8. ncbi request reprint The ozonation of silanes and germanes: an experimental and theoretical investigation
    Janez Cerkovnik
    Department of Chemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, P O Box 537, 1000 Ljubljana, Slovenia
    J Am Chem Soc 128:4090-100. 2006
    ..By solvent variation, singlet oxygen (O2(1delta(g))) can be generated in high yield...
  9. ncbi request reprint Docking, triggering, and biological activity of dynemicin A in DNA: a computational study
    Tell Tuttle
    Department of Chemistry and Department of Physics, University of the Pacific, 3601 Pacific Avenue, Stockton, California 95211 0110, USA
    J Am Chem Soc 127:9469-84. 2005
    ....
  10. ncbi request reprint The reactivity of calicheamicin gamma(1)(I) in the minor groove of DNA: the decisive role of the environment
    Elfi Kraka
    Department of Chemistry and Department of Physics, University of the Pacific, Stockton, CA 95211 0110, USA
    Chemistry 13:9256-69. 2007
    ..The decisive role of using a DFT rather than an MM description for the ligand is documented...
  11. ncbi request reprint Reductive cleavage of sulfones and sulfonamides by a neutral organic super-electron-donor (S.E.D.) reagent
    Franziska Schoenebeck
    WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow, United Kingdom
    J Am Chem Soc 129:13368-9. 2007
  12. ncbi request reprint Evidence for the HOOO(-) anion in the ozonation of 1,3-dioxolanes: hemiortho esters as the primary products
    Bozo Plesnicar
    Department of Chemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, P O Box 537, 1000 Ljubljana, Slovenia
    J Am Chem Soc 124:11260-1. 2002
    ..This mechanism is supported by the PISA/B3LYP/6-311++G(3df,3pd) calculations...