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. Author manuscript; available in PMC: 2014 Jun 29.
Published in final edited form as: ChemMedChem. 2009 Mar;4(3):406–414. doi: 10.1002/cmdc.200800292

Figure 7. Structural properties of the disulfide-deficient analogs studied by molecular dynamics.

Figure 7

(A) - The total of 6 snapshot trajectories of 1, 10, 20, 30, 40 and 50 ns MD simulations of KIIIA and its analogs missing specific disulfide bridges, specifically KIIIA[C1A, C9A], [C2A, C15A] and [C4A, C16A]; (B) - Conformation of the KIIIA (green) and KIIIA[C1A, C9A] (magenta) backbone, shown as cartoon representation, carrying four pharmacophore residues (W8, R10, H12, R14) indicated by arrows. End-on view (left) and side view (right) of the helical secondary structure are presented.