Computational approaches to protein dynamics : from quantum to coarse-grained methods / editor, Monika Fuxreiter.

Format:

Book

Contributor:

Fuxreiter, Monika, 1969- editor.

Series:

Series in computational physics

Language:

English

Subjects (All):

Proteins--Conformation.

Proteins.

Protein Conformation.

Biophysical Phenomena.

Computational Biology--methods.

Intrinsically Disordered Proteins--chemistry.

Molecular Dynamics Simulation.

Proteins--chemistry.

Medical Subjects:

Protein Conformation.

Biophysical Phenomena.

Computational Biology--methods.

Intrinsically Disordered Proteins--chemistry.

Molecular Dynamics Simulation.

Proteins--chemistry.

Physical Description:

xxvi, 453 pages : illustrations (some color); 24 cm.

Place of Publication:

Boca Raton : Taylor & Francis, [2015]

Summary:

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 biology, chemistry, and physics show how these advanced methods provide insights into dynamic aspects of biochemical processes. Features, Focuses on the dynamical aspects of biological functions with a special emphasis on intrinsically disordered proteins (IDPs) and complex assemblies, Describes the methods and results of enzyme catalysis, including the work of 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 Book jacket.

Contents:

Dynamics : a key to protein function / Mónika Fuxreiter

Adaptive and accurate force-based QM/MM calculations / Noam Bernstein, Iván Solt, Letif Mones, Csilla Várnai, Steven A. Winfield, and Gábor Csányi

Conformational and chemical landscapes of enzyme catalysis / Alexandra T. P. Carvalho, Fernanda Duarte, Konstantinos Vavitsas and Shina Caroline Lynn Kamerlin

Interplay between enzyme function and protein dynamics : a multiscale approach to the study of the NAG kinase family and two class II aldolases / Enrique Marcos, Melchor Sanchez-Martinez, and Ramon Crehuet

Simplified flexibility analysis of proteins / Yves-Henri Sanejouand

ABSINTH implicit solvation model and force field paradigm for use in simulations of intrinsically disordered proteins / Anuradha Mittal, Rahul K. Das, Andreas Vitalis, and Rohit V. Pappu

Intrinsically disordered protein : a thermodynamic perspective / Jing Li, James O. Wrabl, and Vincent J. Hilser

Long molecular dynamics simulations of intrinsically disordered proteins reveal preformed structural elements for target binding / Elio Cino, Mikko Karttunen, and Wing-Yiu Choy

Multiscale simulations of large conformational changes of disordered and ordered proteins induced by their partners / Yong Wang, Xiakun Chu, and Jin Wang

Coarse-grained simulation of intrinsically disordered proteins / David de Sancho, Christopher M. Baker, and Robert B. Best

Natural and directed evolution of intrinsically disordered proteins / Tali H. Reingewertz and Eric J. Sundberg

Discrete molecular dynamics : foundations and biomolecular applications / Pedro Sfriso, Agustí Emperador, Josep Lluis Gelpí, and Modesto Orozco

Use of ensemble methods to describe biomolecular dynamics by small angle x-ray scattering / Giancarlo Tria, Dmitri I. Svergun, and Pau Bernadó

Bridging experiments and simulations : structure calculations with a dynamical touch / Florian Heinkel, Alexander Cumberworth, and Jörg Gsponer.

Notes:

Includes bibliographical references and index.

ISBN:

1466561572

9781466561571

OCLC:

792875051

Publisher Number:

99962848667