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. Author manuscript; available in PMC: 2020 Aug 22.
Published in final edited form as: Mol Cell. 2019 Jul 16;75(4):725–740.e6. doi: 10.1016/j.molcel.2019.06.011

Figure 6. Dynamical behavior of simulated water molecules in LAKE1 and LAKE2.

Figure 6.

(A-B, and D-E) Water occupancy vs. time in LAKE1 of AG04 (A) and AG02 (B) and in LAKE 2 of AG04 (D) and AG02 (E) simulated with crystallographic water molecules in their initial positions (AG04CW, AG02CW) at 300 K (black) and 310 K (red).

(C) Survival probability P(x) for water molecules inside LAKE1 of AG04CW and AG02CW simulated at 300 K and 310 K. Solid and dotted lines correspond to biexponential fits to the AG04 and AG02 data and to exponential fits to the bulk data, respectively (Table S1).

(F) Water occupancy vs. time in LAKE1 of AG04 simulated without crystallographic water molecules at the start of the simulation (AG04NCW) at 300 K (black) and 310 K (red).

Lines in panels A, B, and D-F correspond to 100 ps moving window averages.