Simulating Enzyme Reactivity - Computational Methods in Enzyme Catalysis

The simulation of enzymatic reactions is attracting an increasing amount of attention because of the potential applications in the development of new drugs or new environmental-friendly catalysts and the understanding of complex biological process at the molecular level. This book covers the theories, methodologies and applications of simulations of enzyme reactions. It provides the basic knowledge to for postgraduate students and researchers interested in this field.

List of contents

Perspective on Computer Modelling of Enzymatic Reactions; Fundamentals of Enzymatic Catalysis: Determination of Rate Constants; A Transition State Theory Perspective for Enzymatic Reactions: Fundamentals and Applications; Electron Transfer Reactions in Enzymes: Seven Things that Might Break Down in Vanilla Marcus Theory and How to Fix Them if They Do; Kinetic Isotope Effects; Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations; Methods to Trace Conformational Transitions; Key Concepts and Applications of ONIOM Methods; First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics; Nuclear Quantum Effects in Enzymatic Reactions; QM/MM Methods for Simulating Enzyme Reactions; Ribozymes; Effects of Water and Non-aqueous Solvents on Enzyme Activity; Modelling Reactivity in Metalloproteins: Hydrogen Peroxide Decomposition by Haem Enzymes; Enzyme Design

About the author

Inaki Tunon is a Professor of Physical Chemistry at the Univeristy of Valencia, Spain. His research focusses on the modelling of chemical reactions in biological environments.

Vicent Moliner is a Professor of Physical Chemistry at the University Jaume I, Spain. His research interests lie in computational chemistry, with an emphasis on the study of enzymatic reactivity.

Summary

Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.

Product details

• Authors: Inaki Tunon, Inaki (Universidad De Valencia Tunon, Inaki Moliner Tunon, Prof. Inaki (Universidad De Valencia Tunon
• Assisted by: Prof. Vicent (Universitat Jaume I Moliner (Editor), Vicent Moliner (Editor), Vicent (Universitat Jaume I Moliner (Editor), Inaki Tunon (Editor), Inaki (Universidad De Valencia Tunon (Editor), Prof. Inaki (Universidad De Valencia Tunon (Editor)
• Publisher: Royal Society Of Chemistry
• Languages: English
• Product format: Hardback
• Released: 31.12.2016
• EAN: 9781782624295
• ISBN: 978-1-78262-429-5
• No. of pages: 535
• Series: Theoretical and Computational Chemistry Series; Theoretical and Computational; Theoretical and Computational; Theoretical and Computational Chemistry Series
• Subject: Natural sciences, medicine, IT, technology > Chemistry > Physical chemistry