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. 2018 Jul 23;7:e37342. doi: 10.7554/eLife.37342

Figure 3. Steric clashes of FH2 dimers with incoming actin subunits during all-atom simulations of seven-mer and five-mer filaments.

Figure 3.

(A–C) FH2 dimers on seven-mer filaments including actin A1. (A) Time course of volume fractions of actin subunit (+A1) occupied by FHL during 500 ns simulations. Measurements start at 0 ns for Cdc12 and mDia1, and at 160 ns for Bni1. (B, C) Ribbon diagrams of Cdc12, Bni1 and mDia1 FH2 domains interacting with the barbed end of a space-filling model of an actin filament at the beginning (left) and at the 200 ns (middle) MD simulations. In the models on the right, red actin subunit +A1 was added at the end of the simulations. (B) Side views. (C) Views from the barbed end. (D, E) FH2 dimers on five-mer filaments without actin subunits A1 and A7. Time courses of volume fractions of incoming actin subunit (A1) occupied by FHT during (D) 350 ns simulations for the first replicas and (E) 200 ns simulations for the second replicas. The initial structures were generated by removing subunits A1 and A7 at the end of 200 ns all-atom simulations of seven-mer filaments from (A–C). FH2 dimers on a five-mer filament without actins A1 and A7 is shown in the inset.