An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation

• Corporate Author: SpringerLink (Online service)
• Other Authors: Bowman, Gregory R. (Editor), Pande, Vijay S. (Editor), Noé, Frank (Editor)
• Format: Electronic eBook
• Language: English
• Published: Dordrecht : Springer Netherlands : Imprint: Springer, 2014.
• Series: Advances in Experimental Medicine and Biology, 797
• Subjects: Medicine.; Molecular biology.; Physical chemistry.; Bioinformatics.; Computational biology.; Mathematics.; Physics.; Biomedicine.; Molecular Medicine.; Theoretical, Mathematical and Computational Physics.; Computer Appl. in Life Sciences.; Physical Chemistry.; Mathematics, general.

The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems.  The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescal...

Table of Contents:

• An overview and practical guide to building Markov state models
• Markov model theory
• Estimation and Validation of Markov models
• Uncertainty estimation
• Analysis of Markov models
• Transition Path Theory
• Understanding Protein Folding using Markov state models
• Understanding Molecular Recognition by Kinetic Network Models Constructed from Molecular Dynamics Simulations
• Markov State and Diffusive Stochastic Models in Electron Spin Resonance
• Software for building Markov state models.