Kinetics and Dynamics

Preface.- 1. Ca2+ Reactivity in the Gas Phase. Bonding, Catalytic Effects and Coulomb Explosions.- 2. 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.- 3. Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond.- 4. Design of Catalysts for Asymmetric Organic Reactions through Density Functional Calculations.- 5. Reactive Processes with Molecular Simulations.- 6. Theoretical Studies of Polymerisation Reactions.- 7. Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics.- 8. Simulation of Charge Transfer in DNA.- 9. Quantum Mechanical Molecular Dynamics Approach to Study Charge Transfer.- 10. Beyond Standard Quantum Chemical Semi-Classic Approaches: Towards a Quantum Theory of Enzyme Catalysis.- 11. Molecular Dynamics Simulations: Difficulties, Solutions and Strategies for Treating Metalloenzymes.- 12. QM/MM Energy Functions, Configuration Optimizations, and Free Energy Simulations of Enzyme Catalysis.- 13. Computational Modelling of Biological Systems: The LDH Story.- 14. Enzyme Dynamics and Catalysis: Insights from Simulations.- 15. Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study.- 16. Challenges for Computer Simulations in Drug Design.- 17. Interpretation of Kinetic Isotope Effects in Enzymatic Cleavage of Carbon-hydrogen Bonds.- 18. Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations.- 19. Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-catalysed H-tunnelling Reactions.