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. 2014 Jun 18;10(8):3503–3511. doi: 10.1021/ct500162b

Figure 1.

Figure 1

Time evolution of heavy-atom RMSD in MTMD and TMD simulations. Three MTMD simulations are the conformational transition from state I to A via T (I-T-A), the transition from state A to I via T (A-T-I), and the transition between states I and A (I-A-I), respectively. Conformational transition from state A to T is also simulated by TMD with different force constants (1.0, 0.1, and 0.01 kcal/(mol·Å2)). Three crystal structures, 2ITW, 3W32, and 4I20 are the DFG-in active form (A), Src-like inactive form (T), and DFG-out inactive form (I), respectively. The RMSD values are calculated with respect to the target structure (2ITW, 3W32, or 4I20).