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. Author manuscript; available in PMC: 2023 Mar 1.
Published in final edited form as: J Comput Chem. 2022 Sep 8;43(28):1911–1922. doi: 10.1002/jcc.26991

TABLE 3.

Comparison between estimates of the dissociation rate of ligand 1 obtained using TRAM and experimental dissociation rate from ref. 65

Number of clusters MSM lag time (ns) koff (s−1)
50 1.0 1.39
50 2.0 0.56
50 5.0 0.80
100 1.0 0.33
100 2.0 0.17
100 5.0 33.44
Experimental 0.074±0.025