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. 2013 Aug 20;18(8):10056–10080. doi: 10.3390/molecules180810056

Figure 7.

Figure 7

The PW2/DPC interaction depicted by hydrogen bond profile. (A) Number of intra-molecular hydrogen bonds (PW2-DPC) for the entire MD simulation as a function of the amino acid residue. The left side is for the simulation in pre-build DPC micelles, the middle for the restrained MD simulation during spontaneous micelle formation and the right for the unrestrained MD simulation during spontaneous micelle formation. (B) Number of long-lived intra-molecular hydrogen bonds (PW2-DPC, >1 ns) as a function of the amino acid residue. The left side is for the simulation in pre-build DPC micelles, the middle for the restrained MD simulation during spontaneous micelle formation and the right for the unrestrained MD simulation during spontaneous micelle formation.