Simulating Enzyme Reactivity – Computational Methods in Enzyme Catalysis by Tunon and Moliner :: The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry, awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems. It is worth mentioning that this recognition by the Nobel Foundation of the capabilities of computational chemistry was preceded by previous awards to Walter Kohn and John Pople, who won the Nobel Prize in 1998 for their work on density functional theory and computational methods in quantum chemistry. The use of models and simulations to understand and predict chemical processes has been attracting increasing attention, especially in recent years due to the development of high-performance computers. Nowadays, computational chemistry has become an essential tool, complementary to other experimental techniques, to study enzyme reactivity due to their potential applications, in particular in complex systems where molecular details can be elusive to experimental approaches.

Simulating Enzyme Reactivity – Computational Methods in Enzyme Catalysis by Tunon and Moliner

Title: Simulating Enzyme Reactivity – Computational Methods in Enzyme Catalysis
Editor: Inaki Tunon
Vicent Moliner
Edition: RSC Theoretical and Computational Chemistry Series No. 9
Publisher: Royal Society of Chemistry
Length: 558 pages
Size: 12.0 MB
Language: English

Book Description:

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.

Simulating enzyme reactivity : computational methods in enzyme catalysis

Author(s): Inaki Tunon, Vicent Moliner (eds.)

Series: RSC theoretical and computational chemistry series 9

Publisher: Royal Society of Chemistry, Year: 2017

ISBN: 978-1-78262-429-5


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