5234
2014
eng
23
44
797
incollection
Springer
0
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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.
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
10.1007/978-94-007-7606-7
Advances in Experimental Medicine and Biology
yes
Marco Sarich
Gregory R. Bowman
Erlinda Körnig
Christof Schütte
Vijay S. Pande
Frank Noé
Numerical Mathematics
Schütte, Christof
BMS-Nielsen
Matheon-A19
MIP_FORMATION
NAMPAR
NonequiMSM
SFB1114-A5