Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis

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Inaki Tunon, Vicent Moliner
Royal Society of Chemistry, Nov 25, 2016 - Science - 535 pages
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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.

 

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Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis
Inaki Tunon,Vicent Moliner
Limited preview - 2016

Common terms and phrases

A. J. Mulholland Acad acid active site adiabatic approach atoms binding Biochemistry Biol Biophys catalytic catalytic effect Chem chemical chorismate chorismate mutase classical cofactor complex Computational Chemistry configuration conformational coupling D. G. Truhlar density dynamics electronic electrostatic energy barrier energy gap environment enzymatic reactions enzyme catalysis example experimental Figure force fields free energy function geometry optimisation Hessian hydride hydrogen bond interactions isotope KatG kcal kcal molÀ1 KIEs kinetic Kohen Lett MD simulations mechanism model system molecular Moliner motion mutations Natl nucleophile obtained ONIOM pathway peroxidases Phys polarisation potential energy Proc protein proton QM region QM/MM QM/MM methods QM/MM simulations quantum rate constant reactant reaction coordinate reactive reorganisation energy residues ribozyme Rothlisberger sampling SN2 reaction solution solvent stabilisation Struct structure studies substrate Theory Comput trajectories transfer transition Tun˜ón tunnelling values vibrational Warshel water molecule

About the author (2016)

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.

Bibliographic information

QR code for Simulating Enzyme Reactivity
TitleSimulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis
Theoretical and Computational Chemistry
EditorsInaki Tunon, Vicent Moliner
PublisherRoyal Society of Chemistry, 2016
ISBN1782624295, 9781782624295
Length535 pages
Subjects ›  › 

Science / Chemistry / Physical & Theoretical
Science / Life Sciences / Biochemistry
  
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