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Lowest energy structures for b-G4pep1 and b-G4pep3 (two perspectives); mesitylene core—orange, N-terminus—blue. (a) b-G4pep1 forms an α-helix (green) in the second loop between Cys5 and Cys10, facilitated by Pro6 reducing overall strain. (b) b-G4pep3 possesses a compact, elongated structure with a belt of positive charges around the center (green). (c) b-G4pep3 structure is stabilized by interactions between Arg4 and the backbone of the second loop.
