The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level.

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.

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