(CHARMM version), OPC, 28 or TIP4P water models. We first simulated SDS micelles at 298 K and 307 K with the standard saving frequency of 10 ps for coordinates for 362-1809 ns. Because SDS molecules had a substantial amount of rotational dynamics with faster timescales than the saving frequency, we initiated simulations with the saving frequency of 0.01 ps using conformations at different timepoints from the first simulations as the starting configurations. Simulated systems of SDS micelles without peptides and their starting configurations are listed in Table .