Projected and hidden Markov models for calculating kinetics and metastable states of complex molecules.

Abstract

Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental observables of complex molecules from large amounts of molecular dynamics simulation data. However, MSMs approximate the true dynamics by assuming a Markov chain on a clusters… (More)
DOI: 10.1063/1.4828816

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