Publications [#234111] of Michael J. Therien

Papers Published

1. 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, vol. 112 no. 5 (February, 2008), pp. 1350-1357, ISSN 1520-6106 [18189381], [doi]
   (last updated on 2026/01/16)

   Abstract:
   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.