Kinetics and Dynamics

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.