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

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Zou, H; Therien, MJ; Blasie, JK

Published Date

  • February 2008

Published In

Volume / Issue

  • 112 / 5

Start / End Page

  • 1350 - 1357

PubMed ID

  • 18189381

Electronic International Standard Serial Number (EISSN)

  • 1520-5207

International Standard Serial Number (ISSN)

  • 1520-6106

Digital Object Identifier (DOI)

  • 10.1021/jp076643j


  • eng