Helix-coil transitions of amino-acid homo-oligomers in aqueous solution studied by multicanonical simulations

Ayori Mitsutake, Yuko Okamoto

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The thermodynamics of the helix-coil transitions in helix former alanine, helix indifferent valine and helix breaker glycine homo-oligomers of length 10 in aqueous solutions were studied using multicanonical Monte Carlo simulations and were compared with those in the gas phase. The distributions of the backbone dihedral angles, the average total potential energy values, its component terms, specific heat and helicity were calculated as a function of temperature. The helix-coil transition temperature for homo-alanine was found to be much lower than that in the gas phase. Results indicate that solvation tend to reduce helical content.

Original languageEnglish
Pages (from-to)10638-10647
Number of pages10
JournalJournal of Chemical Physics
Issue number23
Publication statusPublished - 2000 Jun 15
Externally publishedYes


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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