Fig. 3.

Symmetry conservation around the ATP-bound Mg²⁺ in MD. (A and C) Initial MD models of ATP and ATP-bound Mg²⁺ for F- and G-actin, respectively. (B and D) Final snapshots after a 100-ns long MD simulation of F- and G-actin, respectively. ATP, sticks. Mg²⁺, black spheres. Water, red spheres. (E and F) Analysis of different angles (brown lines) and distances (blue and green lines) around ATP-bound Mg²⁺, over time, for F- and G-actin, respectively. Simulations were performed in 120 mM KCl and 1 mM MgCl₂.