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

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2219-2228
Number of pages10
JournalJournal of Chemical Physics
Volume116
Issue number5
DOIs
Publication statusPublished - 2002 Feb 1
Externally publishedYes

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Statistical mechanics
statistical mechanics
helices
Molecular dynamics
coils
molecular dynamics
Atoms
atoms
simulation
Computer simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Investigating a link between all-atom model simulation and the Ising-based theory on the helix-coil transition : Equilibrium statistical mechanics. / Takano, Mitsunori; Nagayama, Kuniaki; Suyama, Akira.

In: Journal of Chemical Physics, Vol. 116, No. 5, 01.02.2002, p. 2219-2228.

Research output: Contribution to journalArticle

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