α -Helix propensities of homo-oligomers in aqueous solution studied by multicanonical algorithm

Ayori Mitsutake, Yuko Okamoto

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Helix-coil transitions of homo-oligomers in aqueous solution are studied by multicanonical Monte Carlo simulations. The solvation effects are represented by the term that is proportional to the solvent-accessible surface area of the peptides. Homo-oligomers of length 10 are considered for two characteristic amino acids, alanine and glycine, which are helix former and helix breaker, respectively. It is shown that the helix-coil transition temperature for homo-alanine in water is considerably lower than in gas phase. The helix propagation parameter s and nucleation parameter σ for both alanine and glycine are calculated and shown to be in remarkable agreement with experimental results.

Original languageEnglish
Pages (from-to)95-100
Number of pages6
JournalChemical Physics Letters
Volume309
Issue number1-2
DOIs
Publication statusPublished - 1999 Aug 6

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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