Structural and Mechanistic Enzymology: Bringing Together Experiments and Computing

Content: 
Copyright Page
Page iv

Chapter 1 - Structural and Computational Enzymology: Bringing Experiments and Computations Together
Pages 1-4
Tatyana Karabencheva, Christo Christov

Chapter 2 - Structural and Functional Analysis of Proteins by High-Speed Atomic Force Microscopy
Pages 5-55
Arivazhagan Rajendran, Masayuki Endo, Hiroshi Sugiyama

Chapter 3 - Reaction Intermediates Discovered in Crystal Structures of Enzymes
Pages 57-86
Irene T. Weber, Johnson Agniswamy, Guoxing Fu, Chen-Hsiang Shen, Robert W. Harrison

Chapter 4 - Structural, Functional, and Mutagenesis Studies of UDP-Glycosyltransferases
Pages 87-115
Vatsala Malik, Gary W. Black

Chapter 5 - Vipoxin and Its Components: Structure–Function Relationship
Pages 117-153
S.D. Petrova, V.N. Atanasov, K. Balashev

Chapter 6 - Experimental and Theoretical Studies of Enzyme-Catalyzed Hydrogen-Transfer Reactions
Pages 155-180
Zhen Wang, Daniel Roston, Amnon Kohen

Chapter 7 - Protein Flexibility and Enzymatic Catalysis
Pages 181-218
M. Kokkinidis, N.M. Glykos, V.E. Fadouloglou

Molecular Modeling of Inhibitors of Human DNA Methyltransferase with a Crystal Structure: Discovery of a Novel DNMT1 Inhibitor
Pages 219-247
Jakyung Yoo, Joo Hee Kim, Keith D. Robertson, José L. Medina-Franco

Chapter 9 - In Silico Strategies Toward Enzyme Function and Dynamics
Pages 249-292
Sílvia G. Estácio

Dynamic Simulations as a Complement to Experimental Studies of Enzyme Mechanisms
Pages 293-335
Andrew Christofferson, Lifeng Zhao, Qiang Pei

Chapter 11 - The Increasing Role of QM/MM in Drug Discovery
Pages 337-362
Alessio Lodola, Marco De Vivo

Chapter 12 - Allostery and Binding Cooperativity of the Catalytic Subunit of Protein Kinase A by NMR Spectroscopy and Molecular Dynamics Simulations
Pages 363-389
Larry R. Masterson, Alessandro Cembran, Lei Shi, Gianluigi Veglia

Using a Combination of Computational and Experimental Techniques to Understand the Molecular Basis for Protein Allostery
Pages 391-413
Wanting Jiao, Emily J. Parker

Author Index
Pages 415-446

Subject Index
Pages 447-459