Structural and Mechanistic Enzymology Bringing Together Experiments and Computing
Auteur : CHRISTOV Christo
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.
- Structural and Computational Enzymology: Bringing Experiments and Computations Together
- Structural and Functional Analysis of Proteins by High-Speed Atomic Force Microscopy
- Reaction Intermediates Discovered in Crystal Structures of Enzymes
- Structural, Functional and Mutagenesis Studies of UDP-Glycosyltransferases
- Vipoxin and its Components: Structure – Function Relationship
- Experimental and Theoretical Studies of Enzyme-Catalyzed Hydrogen Transfer Reactions
- Protein Flexibility and Enzymatic Catalysis
- Molecular Modeling of Inhibitors of Human DNA Methyltransferase with a Crystal Structure: Discovery of a Novel DNMT1 Inhibitor
- In Silico Strategies Towards Enzyme Function and Dynamics
- Dynamic Simulations as a Complement to Experimental Studies of Enzyme Mechanisms
- The Increasing Role of QM/MM in Drug Discovery
- Probing Allostery and Binding Cooperativity of the Catalytic Subunit of Protein Kinase A by NMR Spectroscopy and Molecular Dynamics Simulations
- Using a Combination of Computational and Experimental Techniques to Understand the Molecular Basis for Protein Allostery Wanting Jiao and Emily J. Parker
Tatyana Karabencheva and Christo Christov
Arivazhagan Rajendran, Masayuki Endo and Hiroshi Sugiyama
Irene T. Weber, Johnson Agniswamy, Guoxing Fu, Chen-Hsiang Shen and Robert W. Harrison
Vatsala Malik and Gary W Black
S. D. Petrova, V. N. Atanasov and K. Balashev
Zhen Wang, Daniel Roston and Amnon Kohen
M. Kokkinidis, N. M. Glykos and V. E. Fadouloglou
Jakyung Yoo, Joo Hee Kim, Keith D. Robertson and José L. Medina-Franco
Sílvia G. Estácio
Andrew Christofferon, Lifeng Zhao and Qiang Pei
Alessio Lodola and Marco De Vivo
Larry R. Masterson, Alessandro Cembran, Lei Shi and Gianluigi Veglia
- Focuses on the recent success in structural and mechanistic enzymology
- Has its main emphasis on explaining the enzyme phenomena by using both the experimental and computational approaches
- Demonstrates how the application of a variety of experimental techniques and modeling methods helps further the understanding of enzyme dynamics, mechanism, inhibition, and drug design
Date de parution : 07-2012
Ouvrage de 472 p.
15x22.8 cm
Mots-clés :
Active site; Alcohol dehydrogenase; Allostericity; Allostery; Anomeric configuration; Aspartic proteases; Atomic force microscopy; Blood coagulation; Cancer; Catalysis; Catalytic mechanism; CB1954; Complex carbohydrates; Computational chemistry; Coupled motion; Crystallography; Cysteine proteases; DNA nanostructure; DNA origami; DNA-protein interaction; DNMT; Docking; Drug discovery; Dynamics; Enhanced sampling; Enzymatic catalysis; Enzyme catalysis; Enzyme dynamics; Enzyme mechanism; Enzyme mechanisms; Enzymology; Epigenetics; Extended conformational selection; Fatty acid amide hydrolase; Flavoenzyme oxidoreductases; Flexibility; Glycosyltransferases; Hemolysis; High-speed atomic force microscopy; Hydrolytic enzymes; Isotope effect; Ligand docking; Ligand-induced conformational changes; Lipid bilayers; Metalloenzymes; Molecular dynamics; Molecular dynamics simulations; Molecular recognition; Motor proteins; Nitroreductase; Pharmacological effects; Pharmacophore modeling; Phospholamban; Phosphoryl transfer; Phosphorylation; Phosphothreonine lyase; Potential mean force; Protein allostery; Protein kinase A; Protein structure; Protein structure and function; QM; QM/MM; Quantum mechanics; Quantum mechanics/molecular mechanics; Real time imaging; Ribonuclease H; SBDD; Secretory phospholipase A2; Single-molecular analysis; Soluble epoxide hydrolase; Specificity; Spectroscopy; Structural fold; Structure-based drug design; Substrate recognition; Substrate specificity; Thermal adaptation; Thymidylate synthase; Toxicity; Transition-state theory; URB597; Vipoxin; X-ray crystallography