From the lowest-potential-energy-barrier pathway out of 10 runs, we show the radius of gyration (), the root-mean-square deviation (RMSD) from the final native structure, the total energy, the potential energy, and the numbers of native contacts and hydrogen bonds for BBA5, as a function of the time step index. A sharp change of the RMSD values in the early stage of the folding process is clearly shown in the figure. Other quantities also show similar behaviors along the folding pathways. Total energy conservation is obtained via ADMD simulation. The first extended conformation () and the last native conformation () are shown in Figure 3.
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