What Markov State Models can and cannot do: Correlation versus path-based observables in protein-folding models
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Ernesto Suárez, Rafal P Wiewiora, Chris Wehmeyer, Frank Noé, John D Chodera, Daniel M Zuckerman
Journal of Chemical Theory and Computation 17:3119, 2021
[DOI] [PDF] [bioRxiv] [GitHub]
Markov state models are now well-established for describing the long-time conformational dynamics of proteins. Here, we take a critical look of what properties can reliably be extracted from these coarse-grained models.