Validation of Markov state models using Shannon's entropy.
Markov state models are kinetic models built from the dynamics of molecular simulation trajectories by grouping similar configurations into states and examining the transition probabilities between states. Here we present a procedure for validating the underlying Markov assumption in Markov state models based on information theory using Shannon's entropy. This entropy method is applied to a simple system and is compared with the previous eigenvalue method. The entropy method also provides a way to identify states that are least Markovian, which can then be divided into finer states to improve the model.
Park
Sanghyun
S
Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Pande
Vijay S
VS
D001499:Bayes Theorem; D002627:Chemistry, Physical / Q000379:methods*; D019277:Entropy; D007700:Kinetics; D008390:Markov Chains; D015233:Models, Statistical; D008962:Models, Theoretical; D010825:Physics / Q000379:methods