Simulating enzyme reactivity
Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers
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| Other Authors: | , |
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| Format: | Book |
| Language: | English |
| Published: |
Cambridge, UK
The Royal Society of Chemistry
[2017]
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| Series: | RSC theoretical & computational chemistry series
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| Subjects: | |
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Table 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