title: Structure and dynamics of an extended conjugated NLO chromophore within an amphiphilic 4-helix bundle peptide by molecular dynamics simulation.
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.
authors.affiliation: Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
authors.forename: Hongling
authors.initials: H
authors.lastname: Zou
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Therien
authors.forename: J Kent
authors.initials: JK
authors.lastname: Blasie
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D003198:Computer Simulation; D008026:Ligation; D008665:Metalloporphyrins / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D010455:Peptides / Q000737:chemistry; D011487:Protein Conformation; D011725:Pyridines / Q000737:chemistry
chemical_list: D004396:Coloring Agents; D008665:Metalloporphyrins; D010455:Peptides; D011725:Pyridines