Kinetics and Dynamics : From Nano- to Bio-Scale /
| Corporate Author: | |
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| Other Authors: | , |
| Format: | eBook |
| Language: | English |
| Published: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2010.
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| Edition: | 1st ed. 2010. |
| Series: | Challenges and Advances in Computational Chemistry and Physics,
12 |
| Subjects: |
Table of Contents:
- 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.