Figure 3.

RAS-RBDCRD multiscale simulation campaign. MuMMI enabled a large three-scale simulation to resolve RAS and RAS-RBDCRD dynamics on an eight-lipid component plasma membrane mimetic. A cellular-scale continuum simulation (1 × 1 mm²) with 300 proteins was simulated for over 20.5 ms. (A) From the running continuum simulation, 34,523 CG simulations were selected, set up, and simulated up to 5 ms. (B) From the running CG simulations, 9623 snapshots were selected, set up, and run at the AA level for up to 50 ns. (C) At the CG scale, the patches were selected based on an ML-enabled diversity sampling, tuned to sample a diversity of protein configurations while keeping a given ratio of simulation in each bin (×4 colors in figure).