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

----- 蛋白质动力学计算方法：从昆腾到粗粒度的方法

ISBN: 9781138198883 出版年：2014 页码：458 CRC Press

Introduction Dynamics: A Key to Protein Function Monika Fuxreiter Enzymatic Catalysis: Multiscale QM/MM Calculations Adaptive and Accurate Force-Based QM/MM Calculations Noam Bernstein, Ivan Solt, Letif Mones, Csilla Varnai, Steven A. Winfield, and Gabor Csanyi 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 Protein Motions: Flexibility Analysis Simplified Flexibility Analysis of Proteins Yves-Henri Sanejouand Approaches to Intrinsically Disordered Proteins 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 Large-Scale Dynamics Discrete Molecular Dynamics: Foundations and Biomolecular Applications Pedro Sfriso, Agusti Emperador, Josep Lluis Gelpi, and Modesto Orozco Ensemble Methods Use of Ensemble Methods to Describe Biomolecular Dynamics by Small Angle X-Ray Scattering Giancarlo Tria, Dmitri I. Svergun, and Pau Bernado Bridging Experiments and Simulations: Structure Calculations with a Dynamical Touch Florian Heinkel, Alexander Cumberworth, and Jorg Gsponer Index