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. 2018 Dec 28;15(2):1265–1277. doi: 10.1021/acs.jctc.8b01118

Figure 11.

Figure 11

Normalized frequency distributions of H1 and H2 from Figure 10 for the two end-points in the case of the standard TIES as well as λ-REST2 simulations of the V555M–TKI258 complex. λ-REST2 simulations sample a larger comformational space than TIES, as evidenced by the lower and wider distributions of the distances, and the second peaks in the λ = 1 end-point (V555M).