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manuscript/manuscript.tex

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@@ -425,7 +425,7 @@ \subsection{MSM estimation and validation}
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\caption{Example analysis of the conformational dynamics of a pentapeptide backbone:
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(a)~The convergence behavior of the implied timescales associated with the four slowest processes.
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The solid lines refer to the maximum likelihood result while the dashed lines show the ensemble mean computed with a Bayesian sampling procedure~\cite{ben-rev-msm}.
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The black line (marking equality of timescale and lag time) with grey area indicates the timescale horizon beyond which the MSM cannot resolve processes.
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The black line (marking equality of timescale and lag time) with grey area indicates the timescale horizon below which the MSM cannot resolve processes.
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As implied timescales are well-converged at $\tau=0.5$~ns, this lag time is chosen for subsequent MSM estimation.
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(b)~Chapman-Kolmogorov test computed using an MSM estimated with lag time $\tau=0.5$~ns assuming~5 metastable states.
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Predictions from this model agree with higher lag time estimates within confidence intervals.

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