Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods

1st Edition

Monika Fuxreiter

CRC Press
Published December 24, 2014
Reference - 479 Pages - 10 Color & 96 B/W Illustrations
ISBN 9781466561571 - CAT# K15944
Series: Series in Computational Biophysics

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  • Focuses on the dynamical aspects of biological functions with a special emphasis on IDPs and complex assemblies
  • Describes the methods and results of enzyme catalysis, including the work of the 2013 Nobel Prize co-winner in chemistry Arieh Warshel
  • Explains how to apply computational techniques to tackle biological problems involving IDPs
  • Discusses the experimental characterization of IDPs
  • Gives a historical overview and description of major directions for improving biological simulations


The Latest Developments on the Role of Dynamics in Protein Functions

Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, and biology show how these advanced methods provide insights into dynamic aspects of biochemical processes. A particular focus is on intrinsically disordered proteins (IDPs), which lack a well-defined three-dimensional structure and function as dynamic ensembles.

The book covers a wide spectrum of dynamics, from electronic structure-based to coarse-grained techniques via multiscaling at different levels. After an introduction to dynamics and historical overview of basic methodologies, the book addresses the following issues:

  • Is there a quantitative relationship between enzymatic catalysis and protein dynamics?
  • Which are the functionally relevant motions of proteins?
  • How can structural properties and partner recognition mechanisms of IDPs be simulated?
  • How can we speed up molecular dynamics?
  • How can we describe conformational ensembles by the synergistic effort of computations and experiments?

While dynamics is now considered essential for interpreting protein action, it is not yet an integral component in establishing structure–function relationships of proteins. Helping to reshape this classical view in biochemistry, this groundbreaking book explores advances in computational methodology and contributes to the new, ensemble way of studying proteins.


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