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An ensemble of structures of metal-hexa-histidine-tag capped and uncapped peptides has been studied using molecular dynamics simulations. The metal-binding peptides are polymorphic for both capped and uncapped peptides. The capping of the peptide termini promotes α-helical conformations that are induced by the metal binding sites.

Termini capping of metal-poly-His peptide complexes induces the formation of α-helix