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. 2021 Sep 2;4(10):2100152. doi: 10.1002/adts.202100152

Figure 3.

Figure 3

MSMs on the mode characterized by the NTD wedging in and the RBD being blocked in the partially open system and the mode characterized by the NTD moving out and the RBD tilting down in the semi‐open system. a) MSM in the partially open system illustrates the mode characterized by NTD wedging in and RBD being blocked. Six macrostates were extracted from 5 trajectories, among which state 0 is the initial state with an upward RBD, states 1, 2, and 3 are intermediate states, while states 4 and 5 are two final states. All structures are superposed onto the initial structures (i.e., the upward RBD conformation; shown in transparent mode) to facilitate visual detection of structural changes. The thickness of arrows is proportional to the transition probability. Bidirectional arrows indicate mutual transition. b) A quantitative evaluation on all macrostates in (a). Final states have smaller NTD distance (d n) but comparable RBD angle (θ r) and distance (d r) when compared with the initial state. c) MSM in the semi‐open system illustrates the mode characterized by NTD moving out and RBD tilting down. Four macrostates were extracted, among which state 0 is the initial state with an upward RBD, states 1 and 2 are intermediate states, while state 3 is the final state with the downward conformation. d) A quantitative evaluation on all macrostates in (c). Both RBD angle (θ r) and distance (d r) in the final state are remarkably smaller than those in the initial state.