Simulation studies of a helical m-phenylene ethynylene foldamer

One-Sun Lee, Jeffery G. Saven

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The folded state of an oligo(m-phenylene ethynylene) foldamer solvated in water is examined using a 30 ns NpT molecular dynamics simulation. The 18-monomer oligomer with methyl ester exterior side groups maintains a helical structure, where turns of the helix are in close contact throughout the simulation. The structure exhibits large fluctuations in both the radius of the interior cylindrical pore and the effective dihedral angle between monomers. The radius fluctuations are correlated with the number of water molecules within the helical pore. The folded state is found to be surprisingly flexible while maintaining a helical structure.

Original languageEnglish
Pages (from-to)11988-11994
Number of pages7
JournalJournal of Physical Chemistry B
Volume108
Issue number32
DOIs
Publication statusPublished - 12 Aug 2004
Externally publishedYes

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monomers
Monomers
porosity
radii
Water
Dihedral angle
oligomers
Oligomers
helices
water
Molecular dynamics
dihedral angle
esters
Esters
simulation
molecular dynamics
Molecules
Computer simulation
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Simulation studies of a helical m-phenylene ethynylene foldamer. / Lee, One-Sun; Saven, Jeffery G.

In: Journal of Physical Chemistry B, Vol. 108, No. 32, 12.08.2004, p. 11988-11994.

Research output: Contribution to journalArticle

Lee, One-Sun ; Saven, Jeffery G. / Simulation studies of a helical m-phenylene ethynylene foldamer. In: Journal of Physical Chemistry B. 2004 ; Vol. 108, No. 32. pp. 11988-11994.
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