Fig. 2: Density profiles and asphericity of the coacervates.
From: The molecular picture of the local environment in a stable model coacervate
A Mass density profiles of PDDA, ATP, water, and ions in supernatant (left panels) and DI water (right panels). Error bars are the standard deviation of sample means. The density profiles are averaged over eight independent simulations. The vertical line at 5 nm is the guiding line indicating the maximum extent of the cluster. The horizontal line at 862 kg/m3 refers to equilibrated MARTINI 2.0 water density at 298 K. The molecular weight of each PDDA monomer in its fully dissociated state is 126.21 g/mol and that of an ATP molecule at the protonation state of −4e is 503.2 g/mol. The molecular weight of water, Na+ and Cl− ions are 18.01, 22.99, and 35.45 g/mol, respectively. B Time evolution of asphericity index of the largest cluster in (i) supernatant (ii) DI water for a selected run. The same for all eight sets are shown in Supplementary Figs. 5 and 6 for supernatant and DI water, respectively. The relative (relative to mean) standard deviation in the last 2 microseconds simulation data averaged over all (8) sets is found to be 10.8% and 7.6% in supernatant and DI water, respectively. Attached snapshots in the inset are the clusters at indicated simulation times where PDDA, ATP, and ion beads are colored in red, blue, and green, respectively.
