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 various scales and environments. Kinetics and Dynamics: from Nano- to Bio-Scale presents numerous examples which range from simple reactions in the gas phase to polymerization to complex biochemical systems. The reader is shown how the complexity of these systems necessitates the use of different theoretical approaches and methodologies hence broadening our understanding of these fundamental phenomena.
Kinetics and Dynamics: from Nano- to Bio- Scale consists of a collection of chapters written by experts in the field. Their contributions have been selected to illustrate a variety of systems and techniques. Whilst it is impossible to be exhaustive on this subject within a single volume, an attempt has been made to describe different systems of interest in the life sciences.
This book provides contemporary and comprehensive reference material. It is useful for graduate students as well as independent scientists either entering the field of computational chemistry for the first time or those who are aiming to augment their expertise.
Author(s): Inés Corral, Cristina Trujillo, Jean-Yves Salpin, Manuel Yáñez (auth.), Piotr Paneth, Agnieszka Dybala-Defratyka (eds.)
Series: Challenges and Advances in Computational Chemistry and Physics 12
Edition: 1
Publisher: Springer Netherlands
Year: 2010
Language: English
Pages: 530
Tags: Theoretical and Computational Chemistry; Physical Chemistry; Materials Science, general; Molecular Medicine
Front Matter....Pages i-xvii
Ca 2+ Reactivity in the Gas Phase. Bonding, Catalytic Effects and Coulomb Explosions....Pages 1-33
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....Pages 35-75
Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond....Pages 77-106
Design of Catalysts for Asymmetric Organic Reactions Through Density Functional Calculations....Pages 107-136
Reactive Processes with Molecular Simulations....Pages 137-155
Theoretical Studies of Polymerisation Reactions....Pages 157-186
Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics....Pages 187-211
Simulation of Charge Transfer in DNA....Pages 213-245
Quantum-Mechanical Molecular Dynamics of Charge Transfer....Pages 247-266
Beyond Standard Quantum Chemical Semi-Classic Approaches: Towards a Quantum Theory of Enzyme Catalysis....Pages 267-298
Molecular Dynamics Simulations: Difficulties, Solutions and Strategies for Treating Metalloenzymes....Pages 299-330
QM/MM Energy Functions, Configuration Optimizations, and Free Energy Simulations of Enzyme Catalysis....Pages 331-353
Computational Modeling of Biological Systems: The LDH Story....Pages 355-374
Enzyme Dynamics and Catalysis: Insights from Simulations....Pages 375-395
Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study....Pages 397-429
Challenges for Computer Simulations in Drug Design....Pages 431-463
Interpretation of Kinetic Isotope Effects in Enzymatic Cleavage of Carbon-Hydrogen Bonds....Pages 465-479
Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations....Pages 481-500
Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions....Pages 501-519
Back Matter....Pages 521-530
