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Full Description
In recent years, there has been an explosion in knowledge and research associated with the field of enzyme catalysis and H-tunneling. Rich in its breath and depth, this introduction to modern theories and methods of study is suitable for experienced researchers and those new to the subject. Edited by two leading experts, and bringing together the foremost practitioners in the field, this up-to-date account of a rapidly developing field sits at the interface between biology, chemistry and physics. It covers computational, kinetic and structural analysis of tunnelling and the synergy in combining these methods (with a major focus on H-tunneling reactions in enzyme systems). The book starts with a brief overview of proton and electron transfer history by Nobel Laureate, Rudolph A. Marcus. The reader is then guided through chapters covering almost every aspect of reactions in enzyme catalysis ranging from descriptions of the relevant quantum theory and quantum/classical theoretical methodology to the description of experimental results. The theoretical interpretation of these large systems includes both quantum mechanical and statistical mechanical computations, as well as simple more approximate models. Most of the chapters focus on enzymatic catalysis of hydride, proton and H" transfer, an example of the latter being proton coupled electron transfer. There is also a chapter on electron transfer in proteins. This is timely since the theoretical framework developed fifty years ago for treating electron transfers has now been adapted to H-transfers and electron transfers in proteins. Accessible in style, this book is suitable for a wide audience but will be particularly useful to advanced level undergraduates, postgraduates and early postdoctoral workers.
Contents
The Transition-State Theory Description of Enzyme Catalysis for Classically Activated Reactions
Introduction to Quantum Behaviour - A Primer
Quantum Catalysis in Enzymes
Selected Theoretical Models and Computational Methods for Enzymatic Tunnelling
Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations
Beyond Tunnelling Corrections: Full Tunnelling Models for Enzymatic C-H Activation Reactions
Quantum Effects in Enzyme Kinetics
Direct Methods for the Analysis of Quantum-Mechanical Tunnelling: Dihydrofolate Reductase
Probing Coupled Motions in Enzymatic Hydrogen Tunnelling Reactions: Beyond Temperature-Dependence Studies of Kinetic Isotope Effects
Computational Simulations of Tunnelling Reactions in Enzymes
Tunnelling does not Contribute Significantly to Enzyme Catalysis, but Studying Temperature Dependence of Isotope Effects is Useful
The Use of X-ray Crystallography to Study Enzymic H-tunnelling
The Strengths and Weaknesses of Model Reactions for the Assessment of Tunnelling in Enzymic Reactions
Long-Distance Electron Tunnelling in Proteins
Proton-Coupled Electron Transfer: The Engine that Drives Radical Transport and Catalysis in Biology
