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. Author manuscript; available in PMC: 2021 Nov 10.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 13;16(11):6763–6775. doi: 10.1021/acs.jctc.0c00273

Figure 3:

Figure 3:

Microbin dependence of the haMSM model in the 2D random energy system. Top: haMSM-estimated SS flux from the WE simulation training set using a training window from t = 0–2.5ns, as a function of the number of microbins used in the haMSM model (black squares). Estimated SS flux saturates within the min/max region from numerical solution of the Smoluchowski equation (shaded blue) with ~ 103 microbins. Bottom: 2D random energy landscape (black contours) with haMSM microbins (4, 64, 1024) overlaid (colors).