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

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 timescales using short simulations of detailed molecular models.

2) How to systematically gain insight from the resulting sea of data.

MSMs do this by providing a compact representation of the vast...