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Volumn 133, Issue 14, 2010, Pages

A Bayesian method for construction of Markov models to describe dynamics on various time-scales

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDES; ATOMISTIC SIMULATIONS; BAYESIAN ANALYSIS; BAYESIAN METHODS; BAYESIAN PROBABILITIES; BIOLOGICAL PROCESS; COMPUTATIONAL BARRIERS; CONFIGURATION SPACE; DIAGONAL ELEMENTS; MARKOV MODEL; MARKOV STATE MODELS; MESOSCOPICS; MOLECULAR DYNAMICS SIMULATIONS; OPTIMIZATION ALGORITHMS; RANDOM WALK; SIMULATION DATA; TEST SYSTEMS; TIME STEP; TIME-SCALES; TRANSITION PROBABILITIES; TRANSITION RATE MATRIX; TWO-DIMENSION;

EID: 77958103362     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3496438     Document Type: Article
Times cited : (11)

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    • We do not assume that the Markov model is reversible (i.e., that it satisfies the detailed balance condition with regard to some equilibrium distribution). We have not been able to construct a suitable conjugate prior probability for reversible Markov chains that facilitates the Bayesian calculation as much as does the Dirichlet prior mentioned just below. In practice, for the test cases in the next section, the transition probability matrix for the "best CMMM," i.e., the one that maximizes the posterior probability (see below) satisfies the detailed balance condition except for statistical error related to the fact that a finite number of transitions occur in the original simulation data.
    • We do not assume that the Markov model is reversible (i.e., that it satisfies the detailed balance condition with regard to some equilibrium distribution). We have not been able to construct a suitable conjugate prior probability for reversible Markov chains that facilitates the Bayesian calculation as much as does the Dirichlet prior mentioned just below. In practice, for the test cases in the next section, the transition probability matrix for the "best CMMM," i.e., the one that maximizes the posterior probability (see below) satisfies the detailed balance condition except for statistical error related to the fact that a finite number of transitions occur in the original simulation data.
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