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. 2015 Sep 9;6:250. doi: 10.3389/fphys.2015.00250

Figure 4.

Figure 4

Milestoning applied to unite MD and BD. MD and BD Simulations are run to populate transition times and probilities in a milestoning model of cAMP binding to PKA. BD simulations are used to model an encounter event, and subsequent MD simulations model the details of the actual binding or reaction event.