Host-guest chemistry in the gas phase: Complex formation with 18-crown-6 enhances helicity of alanine-based peptides

Jae Yoon Ko, Sung Woo Heo, Joon Ho Lee, Han Bin Oh, Hyungjun Kim, Hugh I. Kim

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The gas-phase helix propensities of alanine-based polypeptides are studied with different locations of a Lys residue and host-guest interactions with 18-Crown-6 (18C6). A series of model peptides Ac-Ala 9-n-LysH +-Ala n (n = 0, 1, 3, 5, 7, and 9) is examined alone and with 18C6 using traveling wave ion mobility mass spectrometry combined with molecular dynamics (MD) simulations. The gas-phase helices are observed from the peptides whose Lys residue is located close to the C-terminus so that the Lys exerts its capping effect on the C-terminal carbonyl groups. The peptides, which interact with 18C6 in the gas phase, show enhanced helical propensities. The enhanced helicity of the peptide in the complex is attributed by isolation of the Lys butylammonium group from the helix backbone and the interaction of methylene groups of 18C6, which possess localized positive partial charges, with C-terminal carbonyl groups serving as a cap to stabilize the helix.

Original languageEnglish
Pages (from-to)14215-14220
Number of pages6
JournalJournal of Physical Chemistry A
Volume115
Issue number49
DOIs
Publication statusPublished - 2011 Dec 15

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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