Fig. 2: Ensemble simulations accurately reproduce tBid-induced Bax oligomerization kinetics and reliably predict Bax autoactivation.

a Rapid oligomerization of Bax. Oligomerization kinetics are shown for an ensemble of 340 individual simulations. The mean kinetic is shown in blue. Input protein concentrations were 2.5 nM Bax and 5 nM tBid²⁶. b Distribution of tBid-induced Bax oligomeric species obtained from the trained model at 5 and 60 min. Data are shown as mean and SD of the ensemble simulations. Quantitative experimental data were estimated from ref. ²⁶ and are shown for comparison. c Distribution of Bax oligomeric species obtained by autoactivation. Model predictions are shown for inputs of 10 and 20% aBax. Experimental data as estimated from ref. ²⁶ are shown for comparison and validation of predictions. Experimentally valid observations were assumed to be within the shown errorbars. Data are shown as means and SD