Characterization of the Reaction Path and Transition States for RNA Transphosphorylation Models from Theory and Experiment

Authors

  • Dr. Kin-Yiu Wong,

    Corresponding author
    1. BioMaPS Institute for Quantitative Biology, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854 (USA)
    • BioMaPS Institute for Quantitative Biology, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854 (USA)
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  • Dr. Hong Gu,

    1. RNA Center and Department of Biochemistry, Case Western Reserve University School of Medicine, Cleveland, OH 44106 (USA)
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  • Dr. Shuming Zhang,

    1. RNA Center and Department of Biochemistry, Case Western Reserve University School of Medicine, Cleveland, OH 44106 (USA)
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  • Prof. Joseph A. Piccirilli,

    Corresponding author
    1. Department of Biochemistry and Molecular Biology and Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (USA)
    • Department of Biochemistry and Molecular Biology and Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (USA)
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  • Prof. Michael E. Harris,

    Corresponding author
    1. RNA Center and Department of Biochemistry, Case Western Reserve University School of Medicine, Cleveland, OH 44106 (USA)
    • RNA Center and Department of Biochemistry, Case Western Reserve University School of Medicine, Cleveland, OH 44106 (USA)
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  • Prof. Darrin M. York

    Corresponding author
    1. BioMaPS Institute for Quantitative Biology, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854 (USA)
    • BioMaPS Institute for Quantitative Biology, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854 (USA)
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  • We are grateful for financial support from the National Institutes of Health (GM062248 to D.M.Y., R21GM079647 to M.E.H., and AI081987 to J.A.P.). Computational resources were provided by the Minnesota Supercomputing Institute (MSI) and by the NSF TeraGrid through the Texas Advanced Computing Center and National Institute for Computational Sciences, under grant number TG-CHE100072.

Abstract

original image

Vorbildliches Verhalten: Berechnete primäre und sekundäre kinetische Isotopeneffekte für eine Modellverbindung der RNA-spaltenden Umesterung zeigten eine gute Übereinstimmung mit experimentellen Messwerten. Auf dieser Grundlage wurden ein Energieprofile, ein Reaktionspfad und zwei unterschiedliche Übergangszustände für die Reaktionen der Modellverbindung und zweier thiosubstituierter Analoga charakterisiert (siehe Schema).

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