Abstract
This section reviews the relation between the continuous dynamics of a molecular system in thermal equilibrium and the kinetics given by a Markov State Model (MSM). We will introduce the dynamical propagator, an error-less, alternative description of the continuous dynamics, and show how MSMs result from its discretization. This allows for an precise understanding of the approximation quality of MSMs in comparison to the continuous dynamics. The results on the approximation quality are key for the design of good MSMs. While this section is important for understanding the theory of discretization and related systematic errors, practitioners wishing only to learn how to construct MSMs may skip directly to the discussion of Markov model estimation.
Part of this chapter is reprinted with permission from Prinz et al. (Markov models of molecular kinetics: Generation and validation. J. Chem. Phys. 134:174,105, 2011). Copyright 2011, American Institute of Physics.
A more detailed text book version is to be found in Schütte and Sarich (Metastability and Markov State Models in Molecular Dynamics: Modeling, Analysis, Algorithmic Approaches. Courant Lecture Notes, 24. American Mathematical Society, 2013).
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Sarich, M., Prinz, JH., Schütte, C. (2014). Markov Model Theory. In: Bowman, G., Pande, V., Noé, F. (eds) An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation. Advances in Experimental Medicine and Biology, vol 797. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-7606-7_3
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