Variational cross-validation of slow dynamical modes in molecular kinetics
Variational cross-validation of slow dynamical modes in molecular kinetics
Markov state models (MSMs) are a widely used method for approximating the eigenspectrum of the molecular dynamics propagator, yielding insight into the long-timescale statistical kinetics and slow dynamical modes of biomolecular systems. However, the lack of a unified theoretical framework for choosing between alternative models has hampered progress, especially for …