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Structure and dynamics of an extended conjugated NLO chromophore within an amphiphilic 4-helix bundle peptide by molecular dynamics simulation.

Publication ,  Journal Article
Zou, H; Therien, MJ; Blasie, JK
Published in: The journal of physical chemistry. B
February 2008

Incorporation of extended conjugated chromophores into amphiphilic 4-helix bundle peptides has been shown experimentally to be an effective means to orient the chromphores vectorially in 2-D ensembles with high in-plane density. The designed microscopic hyperpolarizabilty of the chromophore is preserved in the macroscopic NLO response of the ensemble. We show via molecular dynamics simulation that the designed coiled-coil structure of the bundle controls the conformation and dynamics of the chromophore that are critical to optimizing its hyperpolarizability.

Duke Scholars

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

February 2008

Volume

112

Issue

5

Start / End Page

1350 / 1357

Related Subject Headings

  • Pyridines
  • Protein Conformation
  • Peptides
  • Molecular Conformation
  • Models, Chemical
  • Metalloporphyrins
  • Ligation
  • Computer Simulation
  • Coloring Agents
  • 51 Physical sciences
 

Citation

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Zou, H., Therien, M. J., & Blasie, J. K. (2008). Structure and dynamics of an extended conjugated NLO chromophore within an amphiphilic 4-helix bundle peptide by molecular dynamics simulation. The Journal of Physical Chemistry. B, 112(5), 1350–1357. https://doi.org/10.1021/jp076643j
Zou, Hongling, Michael J. Therien, and J Kent Blasie. “Structure and dynamics of an extended conjugated NLO chromophore within an amphiphilic 4-helix bundle peptide by molecular dynamics simulation.The Journal of Physical Chemistry. B 112, no. 5 (February 2008): 1350–57. https://doi.org/10.1021/jp076643j.
Zou, Hongling, et al. “Structure and dynamics of an extended conjugated NLO chromophore within an amphiphilic 4-helix bundle peptide by molecular dynamics simulation.The Journal of Physical Chemistry. B, vol. 112, no. 5, Feb. 2008, pp. 1350–57. Epmc, doi:10.1021/jp076643j.
Zou H, Therien MJ, Blasie JK. Structure and dynamics of an extended conjugated NLO chromophore within an amphiphilic 4-helix bundle peptide by molecular dynamics simulation. The journal of physical chemistry B. 2008 Feb;112(5):1350–1357.
Journal cover image

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

February 2008

Volume

112

Issue

5

Start / End Page

1350 / 1357

Related Subject Headings

  • Pyridines
  • Protein Conformation
  • Peptides
  • Molecular Conformation
  • Models, Chemical
  • Metalloporphyrins
  • Ligation
  • Computer Simulation
  • Coloring Agents
  • 51 Physical sciences