Investigating a link between all-atom model simulation and the Ising-based theory on the helix-coil transition: Equilibrium statistical mechanics

Mitsunori Takano*, Kuniaki Nagayama, Akira Suyama

*この研究の対応する著者

研究成果: Article査読

25 被引用数 (Scopus)

抄録

A study was carried out to examine the link between the two extreme models: the all-atom model and the Ising-based (Zimm-Bragg) model. By making comparisons between the molecular dynamic (MD) simulation results and the Z-B theoretical values with the aid of nonlinear fitting, it was shown that the Z-B theory is capable of reproducing the MD results at least qualitatively. The calculated chi-square landscapes in some cases, however, indicated that the obtained best-fit parameters were not robust and were sensitive to the data errors. On the other hand, some quantitative disagreements between the MD result and the Z-B theory were pointed out.

本文言語English
ページ(範囲)2219-2228
ページ数10
ジャーナルJournal of Chemical Physics
116
5
DOI
出版ステータスPublished - 2002 2月 1
外部発表はい

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

フィンガープリント

「Investigating a link between all-atom model simulation and the Ising-based theory on the helix-coil transition: Equilibrium statistical mechanics」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル