Structural and Mechanistic Enzymology:

Bringing Together Experiments and Computing

Edited by

  • Christo Christov, Northumbria University, UK
  • Tatyana Karabencheva-Christova, Northumbria University, UK

Both strategies for investigation (computational and experimental) in structural and mechanistic Enzymology have developed to some extent independently. However, over the last few years a trend has emerged for strengthening their integration. This combination not only brings together computations and experiments focused on the same enzymatic problems, but also provides complementary insights into the investigated properties and has a powerful synergy effect. This thematic volume of Advances in Protein Chemistry and Structural Biology focuses on the recent success in structural and mechanistic enzymology and has its main emphasis on explaining the enzyme phenomena by using both the experimental and computational approaches. The selected contributions demonstrate how the application of a variety of experimental techniques and modeling methods helps further the understanding of enzyme dynamics, mechanism, inhibition, and drug design.
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Biochemists, biophysicists, cell biologists, protein chemists, structural geneticists, and structural biologists


Book information

  • Published: May 2012
  • ISBN: 978-0-12-398312-1

Table of Contents

    1. Structural and Computational Enzymology: Bringing Experiments and Computations Together
    2. Tatyana Karabencheva and Christo Christov

    3. Structural and Functional Analysis of Proteins by High-Speed Atomic Force Microscopy
    4. Arivazhagan Rajendran, Masayuki Endo and Hiroshi Sugiyama

    5. Reaction Intermediates Discovered in Crystal Structures of Enzymes
    6. Irene T. Weber, Johnson Agniswamy, Guoxing Fu, Chen-Hsiang Shen and Robert W. Harrison

    7. Structural, Functional and Mutagenesis Studies of UDP-Glycosyltransferases
    8. Vatsala Malik and Gary W Black

    9. Vipoxin and its Components: Structure – Function Relationship
    10. S. D. Petrova, V. N. Atanasov and K. Balashev

    11. Experimental and Theoretical Studies of Enzyme-Catalyzed Hydrogen Transfer Reactions
    12. Zhen Wang, Daniel Roston and Amnon Kohen

    13. Protein Flexibility and Enzymatic Catalysis
    14. M. Kokkinidis, N. M. Glykos and V. E. Fadouloglou

    15. Molecular Modeling of Inhibitors of Human DNA Methyltransferase with a Crystal Structure: Discovery of a Novel DNMT1 Inhibitor
    16. Jakyung Yoo, Joo Hee Kim, Keith D. Robertson and José L. Medina-Franco

    17. In Silico Strategies Towards Enzyme Function and Dynamics
    18. Sílvia G. Estácio

    19. Dynamic Simulations as a Complement to Experimental Studies of Enzyme Mechanisms
    20. Andrew Christofferon, Lifeng Zhao and Qiang Pei

    21. The Increasing Role of QM/MM in Drug Discovery
    22. Alessio Lodola and Marco De Vivo

    23. Probing Allostery and Binding Cooperativity of the Catalytic Subunit of Protein Kinase A by NMR Spectroscopy and Molecular Dynamics Simulations
    24. Larry R. Masterson, Alessandro Cembran, Lei Shi and Gianluigi Veglia

    25. Using a Combination of Computational and Experimental Techniques to Understand the Molecular Basis for Protein Allostery

      Wanting Jiao and Emily J. Parker