Markov Model Theory

  • 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.

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Metadaten
Author:Marco Sarich, Christof Schütte
Editor:Gregory R. Bowman, Vijay S. Pande, Frank Noé
Document Type:In Collection
Parent Title (English):An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
Volume:797
First Page:23
Last Page:44
Series:Advances in Experimental Medicine and Biology
Publisher:Springer
Year of first publication:2014
DOI:http://dx.doi.org/10.1007/978-94-007-7606-7

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