Metastability and Markov State Models in Molecular Dynamics Modeling, Analysis

By P. Monsour, N. Parghi, Christof Schutte, Marco Sarich. 2016

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Markov state models of biomolecular conformational dynamics (2014, background): “Recent theoretical work has shown it is more useful to instead consider the MSM as a discrete approximation to the dynamics of the Markov operator (transfer operator or dynamical propagator) in the full state space of positions and velocities [5 ,7,8].”
Data-Driven Model Reduction and Transfer Operator Approximation (2017, background): “The eigenvalues and eigenfunctions of transfer operators contain important information about the global properties of the system such as metastable sets or fast and slow processes and can also be used as reduced coordinates, see [27, 24, 28, 29, 25, 2] and references therein.”
Data-driven approximation of the Koopman generator: Model reduction, system identification, and control (2019, background): “Moreover, the projected generator does in general not result in a rate matrix, see [34, 35] for details on Galerkin discretizations of transfer operators and their properties.”