rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Quantum tunnelling in enzyme-catalysed reactions
  name:
    name part: Allemann, Rudolf K. (Rudolf Konrad)
  name:
    name part: Scrutton, Nigel S.
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: enk
    date issued: 2009
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xxv, 385 pages) : illustrations (some color)
  abstract: This accessible introduction to modern theories of enzyme catalysis presents the latest methods for studying quantum tunnelling in biological systems. 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 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.
  table of contents: Introduction. Preface: Beyond the Historical Perspective on Hydrogen and Electron Transfers. Chapter 1: The Transition State Theory Description of Enzyme Catalysis for Classically Activated Reactions: Introduction-- Quantifying the Catalytic Activity of Enzymes-- Free Energy Analysis of Enzyme Catalysis-- Transition State Stabilisation or Ground State Destabilisation?-- Selective Stabilisation of Transition Structures by Enzymes-- Enzyme Flexibility and Dynamics. Chapter 2: Introduction to Quantum Behavior -- A Primer: Introduction-- Classical Mechanics-- Quantum Mechanics-- Heisenberg Uncertainty Principle-- The Schrodinger Equation-- Electronic Structure Calculations-- Born-Oppenheimer Approximation-- Hartree-Fock Theory-- Basis sets-- Zero-point Energy-- Density Functional Theory-- DFT Calculations of Free Energies of Activation of Enzyme Models-- DFT Calculations of Kinetic Isotope Effects-- Quantum Mechanics/Molecular Mechanics Methods-- Summary and Outlook. Chapter 3: Quantum Catalysis in Enzymes: Introduction-- Theory-- Variational Transition State Theory-- The Transmission Coefficient-- One-Dimensional Tunneling-- Multidimensional Tunneling-- Ensemble Averaging-- Examples-- Liver Alcohol Dehydrogenase-- Dihydrofolate Reductase-- Soybean-Lipoxygenase-1 and Methylmalonyl-CoA Mutase-- Other Systems and Perspectives-- Concluding Remarks. Chapter 4: Selected Theoretical Models and Computational Methods for Enzymatic Tunneling: Introduction-- Vibronically Nonadiabatic Reactions: Proton-coupled Electron Transfer-- Theory-- Application to Lipoxygenase-- Predominantly Adiabatic Reactions: Proton and Hydride Transfer-- Theory-- Application to Dihydrofolate Reductase-- Emerging Concepts About Enzyme Catalysis. Chapter 5: Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations: Introduction-- Theoretical Background-- Path Integral Quantum Transition State Theory-- Centroid Path Integral Simulations-- Kinetic Isotope Effects-- Sequential Cent…
  note: edited by Rudolf K. Allemann, Nigel S. Scrutton.
  note: Electronic resource.
  note: Includes bibliographical references and index.
  subject:
    topic: Catalysis
  subject:
    topic: Enzymes
  subject:
    topic: Quantum biochemistry
  subject:
    topic: Tunneling (Physics)
  subject:
    topic: Computer Simulation
  subject:
    topic: Computing Methodologies
  subject:
    topic: Enzymes and Coenzymes
  subject:
    topic: Enzymes
  subject:
    topic: Information Science
  subject:
    topic: Investigative Techniques
  subject:
    topic: Models, Chemical
  subject:
    topic: Models, Molecular
  subject:
    topic: Models, Theoretical
  subject:
    topic: Natural Science Disciplines
  subject:
    topic: Nuclear Physics
  subject:
    topic: Physics
  subject:
    topic: Quantum Theory
  subject:
    topic: Catalysis
  subject:
    topic: Enzymes
  subject:
    topic: Quantum biochemistry
  subject:
    topic: SCIENCE
    topic: Physics
    topic: Condensed Matter
  subject:
    topic: Tunneling (Physics)
  classification: QC176.8.T8 Q368 2009
  classification: 530.416
  related item:
    title info:
      title: Quantum tunnelling in enzyme-catalysed reactions
    origin info:
      publisher: Cambridge, UK : Royal Society of Chemistry, ©2009
    identifier: (DLC) 2009288111
    identifier: (OCoLC)276224533
  related item:
    title info:
      title: RSC biomolecular sciences ; 18
  identifier: 0854041222
  identifier: 1847559972
  identifier: 9780854041220
  identifier: 9781847559975
  identifier: T3044 Royal Society of Chemistry
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: UKRSC
    record creation date: 090807
    record change date: 20210728140405.0
    record identifier: in00004357895
    language of cataloging:
      language term: eng