Computational approaches to protein dynamics : from quantum to coarse-grained methods

著者

• Fuxreiter, Monika

書誌事項

Computational approaches to protein dynamics : from quantum to coarse-grained methods

edited by Mónika Fuxreiter

（Series in computational biophysics / Nikolay V. Dokolyan, series editor）

CRC Press, 2017, c2015

• : pbk

注記

Includes bibliographical references and index

内容説明・目次

内容説明

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.

目次

Introduction. Enzymatic Catalysis: Multiscale QM/MM Calculations. Protein Motions: Flexibility Analysis. Approaches to Intrinsically Disordered Proteins. Large-Scale Dynamics. Ensemble Methods. Index.

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詳細情報

• NII書誌ID(NCID): BB28326209
• ISBN:
  • 9781138198883
• 出版国コード: us
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: Boca Raton, FL
• ページ数/冊数: xxvi, 453 p.
• 大きさ: 24 cm
• 分類:
  • LCC : QP517.P76
  • NLM : QU 55.9
  • DC23 : 572/.633
• 件名:
  • MESH : Protein Conformation
  • MESH : Biophysical Phenomena
  • MESH : Computational Biology -- methods
  • MESH : Intrinsically Disordered Proteins -- chemistry
  • MESH : Molecular Dynamics Simulation
  • MESH : Proteins -- chemistry
• 親書誌ID:
  • BB16489013