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Simulating Enzyme Reactivity [Elektronisk resurs] Computational Methods in Enzyme Catalysis / Edited by Iñaki Tuñón, Vicent Moliner.

Tuñón, Iñaki (redaktör/utgivare)
Moliner, Vicent (redaktör/utgivare)
ISBN 9781782626831
Publicerad: Cambridge : Royal Society of Chemistry, 2017
Engelska online resource (xxi, 535 s.)
Serie: RSC Theoretical and Computational Chemistry Series, 2041-319X ; 9
  • E-bok
Innehållsförteckning Sammanfattning Ämnesord
Stäng  
  • 1. Perspective on Computer Modelling of Enzymatic Reactions / Arieh Warshel and Ram Prasad Bora -- 2. Fundamentals of Enzyme Catalysis: Determination of Rate Constants / Richard L. Schowen -- 3. A Transition State Theory Perspective for Enzymatic Reactions: Fundamentals and Applications / James T. Hynes, Damien Laage, Iñaki Tuñón and Vicent Moliner -- 4. Electron Transfer Reactions in Enzymes: Seven Things that Might Break Down in Vanilla Marcus Theory and How to Fix Them if They Do / Aurélien de la Lande, Fabien Cailliez and Dennis R. Salahub -- 5. Kinetic Isotope Effects / I. H. Williams and P. B. Wilson -- 6. Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations / Jens Smiatek, Niels Hansen and Johannes Kästner -- 7. Methods to Trace Conformational Transitions / Pedro Sfriso and Modesto Orozco -- 8. Key Concepts and Applications of ONIOM Methods / Hajime Hirao, Kai Xu, Pratanphorn Chuanprasit, Adhitya Mangala Putra Moeljadi and Keiji Morokuma -- 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics / Jens Dreyer, Giuseppe Brancato, Emiliano Ippoliti, Vito Genna, Marco De Vivo, Paolo Carloni and Ursula Rothlisberger -- 10. Nuclear Quantum Effects in Enzymatic Reactions / Dan Thomas Major, Reuven Eitan, Susanta Das, Anil Mhashal and Vijay Singh -- 11. QM/MM Methods for Simulating Enzyme Reactions / Kara E. Ranaghan and Adrian J. Mulholland -- 12. Ribozymes / J. Bertran and A. Oliva -- 13. Effects of Water and Non-aqueous Solvents on Enzyme Activity / Eva Pluhařová, Nicolas Chéron and Damien Laage -- 14. Modelling Reactivity in Metalloproteins: Hydrogen Peroxide Decomposition by Haem Enzymes / M. Alfonso-Prieto and C. Rovira -- 15. Enzyme Design / Lur Alonso-Cotchico, Jaime Rodríguez-Guerra, Agustí Lledós and Jean-Didier Maréchal. 
  • 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. 

Ämnesord

Enzymes  (LCSH)

Klassifikation

572.7 (DDC)
Ue.04824 (kssb/8 (machine generated))
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