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. BFebruary,, 2008, 112(5), 1350-1357 [18189381], [doi].
    (last updated on 2026/01/20)

    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.