عنوان

Quantum tunnelling in enzyme-catalysed reactions /

شابک

0854041222

شابک

1847559972

شابک

9780854041220

شابک

9781847559975

شماره

b742497

عنوان اصلي

Quantum tunnelling in enzyme-catalysed reactions /

نام عام مواد

[Book]

نام نخستين پديدآور

edited by Rudolf K. Allemann, Nigel S. Scrutton.

محل نشرو پخش و غیره

Cambridge :

نام ناشر، پخش کننده و غيره

Royal Society of Chemistry,

تاریخ نشرو بخش و غیره

©2009.

نام خاص و کميت اثر

1 online resource (xxv, 385 pages) :

ساير جزييات

illustrations (some color)

عنوان فروست

RSC Biomolecular Sciences ;

مشخصه جلد

18

متن يادداشت

Includes bibliographical references and index.

متن يادداشت

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 Centroid Path Integral and Umbrella Sampling (PI/UM)-- The PI-FEP/UM Method-- Kleinert's Variational Perturbation (KP) Theory-- Potential Energy Surface-- Combined QM/MM Potentials-- The MOVB Potential-- Computational Details-- Illustrative Examples-- Proton Transfer between Viscosity-- Multiple Reactive Configurations and a Place for Single-Molecule Measurements. Chapter 10. Computational Simulations of Tunnelling Reactions in Enzymes-- Introduction-- Molecular Mechanical Methods-- Quantum Mechanical Methods-- Combined Quantum Mechanical/Molecular Mechanical Methods-- Improving Semiempirical QM Calculations-- Calculation of Potential Energy Surfaces and Free Energy Surfaces-- Simulation of the H-tunnelling Event-- Calculation of H-tunnelling Rates and Kinetic Isotope Effects-- Analysing Molecular Dynamics Trajectories-- A Case Study: Aromatic Amine Dehydrogenase (AADH)-- Preparation of the System-- Analysis of the H-tunnelling Step in AADH-- Analysis of the Role of Promoting Motions in Driving Tunnelling-- Comparison of Short-range Motions in AADH with Long Range Motions in Dihydrofolate Reductase-- Summary. Chapter 11. Tunneling Does Not Contribute Significantly to Enzyme Catalysis, But Studying Temperature Dependence of Isotope Effects is Useful-- Introduction-- Methods-- Simulating Temperature Dependence of KIEs in Enzymes-- Concluding Remarks. Chapter 12: The Use of X-Ray Crystallography to Study Enzymic H-Tunnelling-- Introduction-- X-Ray Crystallography: A Brief Overview-- Accuracy of X-Ray Diffraction Structures-- Dynamic Information from X-Ray Crystallography-- Examples of H-tunnelling Systems Studied by Crystallography-- Crystallographic Studies of AADH Catalytic Mechanism-- Crystallographic Studies of MR-- Conclusions. Chapter 13: The Strengths and Weaknesses of Model Reactions for the Assessment of Tunneling in Enzymic Reactions-- Model Reactions for Biochemical Processes-- Model Reactions Relevant to Enzymic Tunneling-- Isotope Effect Temperature Dependences and the Configurational-Search Framework (CSF) for their Interpretation-- The Traditionally Dependent Category-- The Underdependent Tunneling Category-- The Overdependent Tunneling Category-- Example 1. Hydride Transfer in a Thermophilic Alcohol Dehydrogenase-- The Kirby-Walwyn Intramolecular Model Reaction-- The Powell-Bruice Tunneling Model Reaction-- Enzymic Tunneling in Alcohol Dehydrogenases-- Model Reactions and the Catalytic Power of Alcohol Dehydrogenase-- Example 2. Hydrogen-atom Transfer in Methylmalonyl Coenzyme A Mutase (MCM)-- Non-enzymic Tunneling in the Finke Model Reactions for MCM-- Enzymic Tunneling in MCM-- Model Reactions and MCM Catalytic Power-- The Roles of Theory in the Comparison of Model and Enzymic Reactions-- Model Reactions, Enzymic Accelerations, and Quantum Tunneling. Chapter 14: Long-Distance Electron Tunneling in Proteins: Introduction-- Electronic Coupling and Tunneling Pathways-- Direct Method-- Avoided Crossing-- Application of Koopmans' Theorem-- Generalized Mulliken-Hush Method-- The Propagator Method-- Protein Pruning-- Tunneling Pathways-- The Method of Tunneling Currents-- General Relations-- Many-Electron Picture-- Calculation of Current Density. Hartree-Fock Approximation-- Interatomic Tunneling Currents-- Many-Electron Aspects-- One Tunneling Orbital (OTO) Approximation and Polarization Effects-- The Limitation of the SCF Description of Many-Electron Tunneling-- Correlation Effects. Polarization Cloud Dynamics. Beyond Hartree-Fock Methods-- Quantum Interference Effects. Quantized Vertices-- Electron Transfer or Hole Transfer? Exchange Effects-- Dynamical Aspects. Chapter 15. Proton-coupled Electron Transfer: The Engine that Drives Radical Transport and Catalysis in Biology-- Introduction-- PCET Model Systems-- Unidirectional PCET Networks-- Bidirectional PCET Networks-- PCET Biocatalysis-- PCET in Enzymes: A Study of Ribonucleotide Reductase-- The PCET Pathway in RNR-- PCET in the?2 Subunit of RNR-- PCET in?2 Subunit of RNR: PhotoRNRs-- A Model for PCET in RNR-- Concluding Remarks.

بدون عنوان

0

متن يادداشت

This accessible introduction to modern theories of enzyme catalysis presents the latest methods for studying quantum tunnelling in biological systems.

منبع سفارش / آدرس اشتراک

Royal Society of Chemistry

شماره انبار

T3044

عنوان

Quantum tunnelling in enzyme-catalysed reactions.

شماره استاندارد بين المللي کتاب و موسيقي

9780854041220

موضوع مستند نشده

Catalysis.

موضوع مستند نشده

Enzymes.

موضوع مستند نشده

Quantum biochemistry.

موضوع مستند نشده

Tunneling (Physics)

موضوع مستند نشده

Analytical, Diagnostic and Therapeutic Techniques and Equipment

موضوع مستند نشده

Chemicals and Drugs

موضوع مستند نشده

Computer Simulation.

موضوع مستند نشده

Computing Methodologies.

موضوع مستند نشده

Disciplines and Occupations

موضوع مستند نشده

Enzymes and Coenzymes

موضوع مستند نشده

Enzymes.

موضوع مستند نشده

Information Science.

موضوع مستند نشده

Investigative Techniques

موضوع مستند نشده

Models, Chemical.

موضوع مستند نشده

Models, Molecular.

موضوع مستند نشده

Models, Theoretical.

موضوع مستند نشده

Natural Science Disciplines.

موضوع مستند نشده

Nuclear Physics.

موضوع مستند نشده

Physics.

موضوع مستند نشده

Quantum Theory.

موضوع مستند نشده

Catalysis.

موضوع مستند نشده

Enzymes.

موضوع مستند نشده

Quantum biochemistry.

موضوع مستند نشده

SCIENCE-- Physics-- Condensed Matter.

موضوع مستند نشده

Tunneling (Physics)

موضوع مستند نشده

PNRD

موضوع مستند نشده

PSBZ

موضوع مستند نشده

SCI

موضوع مستند نشده

SCI-- 077000

شماره

ويراست

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

Allemann, Rudolf K., (Rudolf Konrad)

مستند نام اشخاص تاييد نشده

Scrutton, Nigel S.

تاريخ عمليات

20201204031154.0

قواعد فهرست نويسي ( بخش توصيفي )

pn

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y