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. 2023 May 17;145(21):11566–11578. doi: 10.1021/jacs.3c00442

Table 2. Estimated Electron Transfer Times Obtained from Simulations of Electron Propagation along the Trp-Tetrada.

dataset ET2 (ps) ET3 (ps) ET4 (ps)
1 ns (Figure 5a) 260 960 90
630 ps (Figure 5b) 200 260 60
a

Results are shown for the numerical fits of the solution of eq 1 to the computed data for the 1-ns simulation and 630-ps simulations, averaged over 50 and 27 independent simulations, respectively. In the latter case only those simulations where TrpCH·+ or TrpDH·+ obtained an occupancy of at least 0.3 were considered. The values have been rounded to the nearest 10 ps.