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

Ayori Mitsutake, Yuko Okamoto

研究成果: Article査読

47 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)10638-10647
ページ数10
ジャーナルJournal of Chemical Physics
112
23
DOI
出版ステータスPublished - 2000 6月 15

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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