Accelerated molecular dynamics simulations. Similar to the msesMD simulations, eight independent trajectories were spawned from an equilibrated system and simulated for an extra 1 ns each in the NVT ensemble. An aMD dual boost potential was then applied using boost parameters E dih = 1.7 kcal mol -1 and α dih = 3.2 kcal mol -1 for the dihedral potential energies; and E tot = -15000.3 kcal mol -1 and α tot = 822.7 kcal mol -1 for the total potential energies. It is noted that the aMD parameters were derived from previous empirical parameter results for peptides and proteins. Each independent aMD simulation was carried out for a total of 500 ns, with the first 6 ns being discarded as equilibration.