Computational Approaches to Protein Dynamics

<p><em>The Latest Developments on the Role of Dynamics in Protein Functions</em></p><p><strong>Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods</strong> 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.</p><p>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: </p><ul> <li><em>Is there a quantitative relationship between enzymatic catalysis and protein dynamics?</em></li> <li><em>Which are the functionally relevant motions of proteins?</em></li> <li><em>How can structural properties and partner recognition mechanisms of IDPs be simulated?</em></li> <li><em>How can we speed up molecular dynamics? </em></li> <li><em>How can we describe conformational ensembles by the synergistic effort of computations and experiments?</em></li> </ul><p>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.</p>