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Kinetics and Dynamics From Nano- to Bio-Scale /
Computational chemistry is a rapidly developing discipline. This is due to the development of faster algorithms and the increasing power of computers. This book explores the novel applications of these computational tools by focusing on studies which feature chemical and biochemical reactions at var...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor Corporativo: | |
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2010.
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| Edición: | 1st ed. 2010. |
| Colección: | Challenges and Advances in Computational Chemistry and Physics,
12 |
| Temas: | |
| Acceso en línea: | Texto Completo |
Tabla de Contenidos:
- Ca2+ Reactivity in the Gas Phase. Bonding, Catalytic Effects and Coulomb Explosions
- From the Gas Phase to a Lipid Membrane Environment: DFT and MD Simulations of Structure and Dynamics of Hydrogen-Bonded Solvates of Bifunctional Heteroazaaromatic Compounds
- Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond
- Design of Catalysts for Asymmetric Organic Reactions Through Density Functional Calculations
- Reactive Processes with Molecular Simulations
- Theoretical Studies of Polymerisation Reactions
- Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics
- Simulation of Charge Transfer in DNA
- Quantum-Mechanical Molecular Dynamics of Charge Transfer
- Beyond Standard Quantum Chemical Semi-Classic Approaches: Towards a Quantum Theory of Enzyme Catalysis
- Molecular Dynamics Simulations: Difficulties, Solutions and Strategies for Treating Metalloenzymes
- QM/MM Energy Functions, Configuration Optimizations, and Free Energy Simulations of Enzyme Catalysis
- Computational Modeling of Biological Systems: The LDH Story
- Enzyme Dynamics and Catalysis: Insights from Simulations
- Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study
- Challenges for Computer Simulations in Drug Design
- Interpretation of Kinetic Isotope Effects in Enzymatic Cleavage of Carbon-Hydrogen Bonds
- Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations
- Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions.