Paneth P., Dybala-Defratyka A. (Eds.) Kinetics and Dynamics: From Nano - to Bio-Scale

Springer, 2010. — 538 p."Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science.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 Approach to Study 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 Modelling 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.