Simulations of membrane-bound wild-type hIAPP1–25 (+3).

2012-11-02T02:29:46Z (GMT) by Mojie Duan Jue Fan Shuanghong Huo

(A) Initial position and orientation of the peptide in the membrane. All of the biomolecular images in this work were generated using the Chimera [71] package. The peptide is rendered as a ribbon with its N-terminus in blue and C-terminus in orange. The water and membrane molecules are shown by the wire model. The coloring scheme for the atoms of water and membrane are: red (O atom), blue (N atom), grey (C atom), orange (P atom) and white (H atom). The scheme is used in all of the following figures. (B) Helicity. (C) Hα chemical shifts. The black line denotes the simulation result and the grey line represents the experiment data [12]. (D) Simulated (black line) and experimental (gray line) Hα secondary shifts. The average values and the error bars in (B)–(D) were calculated over five trajectories.