The Latest Developments on the Role of Dynamics in Protein FunctionsComputational 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, an

chapter 1|38 pages

Dynamics: A Key to Protein Function

ByMónika Fuxreiter

chapter 2|18 pages

Adaptive and Accurate Force-Based QM/MM Calculations

ByNoam Bernstein, Iván Solt, Letif Mones, Csilla Várnai, Steven A. Winfield, and Gábor Csányi

chapter 3|68 pages

Conformational and Chemical Landscapes of Enzyme Catalysis

ByAlexandra T. P. Carvalho, Fernanda Duarte, Konstantinos Vavitsas, Shina Caroline Lynn Kamerlin

chapter 5|28 pages

Simplified Flexibility Analysis of Proteins

ByYves-Henri Sanejouand

chapter 6|24 pages

ABSINTH Implicit Solvation Model and Force Field Paradigm for Use in Simulations of Intrinsically Disordered Proteins

ByAnuradha Mittal, Rahul K. Das, Andreas Vitalis, Rohit V. Pappu

chapter 7|28 pages

Intrinsically Disordered Protein: A Thermodynamic Perspective

ByJing Li, James O. Wrabl, Vincent J. Hilser

chapter 8|24 pages

Long Molecular Dynamics Simulations of Intrinsically Disordered Proteins Reveal Preformed Structural Elements for Target Binding

ByTarget Binding Elio Cino, Mikko Karttunen, Wing-Yiu Choy

chapter 10|22 pages

Coarse-Grained Simulation of Intrinsically Disordered Proteins

ByDavid de Sancho, Christopher M. Baker, and Robert B. Best

chapter 11|34 pages

Natural and Directed Evolution of Intrinsically Disordered Proteins

ByTali H. Reingewertz, Eric J. Sundberg

chapter 12|26 pages

Discrete Molecular Dynamics: Foundations and Biomolecular Applications

ByPedro Sfriso, Agustí Emperador, Josep Lluis Gelpí, and Modesto Orozco

chapter 13|38 pages

Use of Ensemble Methods to Describe Biomolecular Dynamics by Small Angle X-Ray Scattering

ByGiancarlo Tria, Dmitri I. Svergun, Pau Bernadó

chapter 14|26 pages

Bridging Experiments and Simulations: Structure Calculations with a Dynamical Touch

ByFlorian Heinkel, Alexander Cumberworth, Jörg Gsponer