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  • 1.
    Haugaard-Kedström, Linda M.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Shabanpoor, Fazel
    Florey Neuroscience, The University of Melbourne.
    Hossain, Mohammed Akhter
    Florey Neuroscience, The University of Melbourne.
    Clark, Richard
    The University of Queensland, Institute for Molecular Bioscience .
    Ryan, Philip
    Florey Neuroscience, The University of Melbourne.
    Craik, David
    The University of Queensland, Institute for Molecular Bioscience .
    Gundlach, Andrew
    Florey Neuroscience, The University of Melbourne.
    Wade, John
    Florey Neuroscience, The University of Melbourne.
    Bathgate, Ross
    Florey Neuroscience, The University of Melbourne.
    Rosengren, K. Johan
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Design, synthesis, and characterization of a single-chain peptide antagonist for the relaxin-3 receptor RXFP32011In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 133, no 13, p. 4965-4974Article in journal (Refereed)
  • 2.
    Karlsson, Björn C. G.
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    O'Mahony, John
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Karlsson, Jesper G.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Bengtsson, Helen
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Eriksson, Leif A
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Structure and Dynamics of Monomer-Template Complexation: An Explanation for Molecularly Imprinted Polymer Recognition Site Heterogeneity2009In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 131, no 37, p. 13297-13304Article in journal (Refereed)
    Abstract [en]

    We here present the first simulation of a complete molecularly imprinted polymer prepolymerization system. Molecular dynamics studies were performed for a system comprising a total of 1199 discrete molecules, replicating the components and concentrations employed in the corresponding polymer synthesis. The observed interactions correlate well with results obtained from (1)H NMR spectroscopic studies. Comparison with simulations performed in the absence of cross-linking agent (ethylene dimethacrylate) demonstrated its significance in the formation of ligand recognition sites. Moreover, the influence of events such as template-template (bupivacaine) and monomer-monomer (methacrylic acid) self-association, porogen-template interactions, and template conformational variability was revealed. The template recognition capacity of the modeled polymer system was verified by synthesis of imprinted and reference polymers and subsequent radioligand binding Analysis. Collectively, through a series of statistical analyses of molecular trajectories in conjunction with spectroscopic data it was demonstrated that an ensemble of complex structures is present in the prepolymerization mixture and that this diversity is the basis for the binding site heterogeneity observed in molecularly imprinted polymers (MIPs) prepared using the noncovalent strategy.

  • 3.
    Liu, Yu
    et al.
    The Scripps Research Institute, USA.
    Zhang, Xin
    The Scripps Research Institute, USA.
    Tan, Yun Lei
    The Scripps Research Institute, USA.
    Bhabha, Gira
    University of California, USA.
    Ekiert, Damian C
    University of California, USA.
    Kipnis, Yakov
    University of Washington, USA.
    Bjelic, Sinisa
    University of Washington, USA.
    Baker, David
    University of Washington, USA.
    Kelly, Jeffery W
    The Scripps Research Institute, USA.
    De Novo-Designed Enzymes as Small-Molecule-Regulated Fluorescence Imaging Tags and Fluorescent Reporters2014In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 136, no 38, p. 13102-13105Article in journal (Refereed)
    Abstract [en]

    Enzyme-based tags attached to a protein-of-interest (POI) that react with a small molecule, rendering the conjugate fluorescent, are very useful for studying the POI in living cells. These tags are typically based on endogenous enzymes, so protein engineering is required to ensure that the small-molecule probe does not react with the endogenous enzyme in the cell of interest. Here we demonstrate that de novo-designed enzymes can be used as tags to attach to POIs. The inherent bioorthogonality of the de novo-designed enzyme-small-molecule probe reaction circumvents the need for protein engineering, since these enzyme activities are not present in living organisms. Herein, we transform a family of de novo-designed retroaldolases into variable-molecular-weight tags exhibiting fluorescence imaging, reporter, and electrophoresis applications that are regulated by tailored, reactive small-molecule fluorophores.

  • 4.
    Ren, Yansong
    et al.
    Royal Institute of Technology.
    Xie, Sheng
    Royal Institute of Technology;Hunan Univ, Peoples Republic of China.
    Grape, Erik Svensson
    Stockholm University.
    Inge, A. Ken
    Stockholm University.
    Ramström, Olof
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Royal Institute of Technology;Univ Massachusetts Lowell, USA.
    Multistimuli-Responsive Enaminitrile Molecular Switches Displaying H+-Induced Aggregate Emission, Metal Ion-Induced Turn-On Fluorescence, and Organogelation Properties2018In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 140, no 42, p. 13640-13643Article in journal (Refereed)
    Abstract [en]

    Multistimuli-responsive enaminitrile-based configurational switches displaying aggregation-induced emission (AIE), fluorescence turn-on effects, and super gelation properties are presented. The E-isomers dominated (>97%) in neutral/basic solution, and the structures underwent precisely controlled switching around the enamine C=C bond upon addition of acid/base. Specific fluorescence output was observed in response to different external input in the solution and solid states. In response to H+, configurational switching resulted in complete formation of the nonemissive Z-H+-isomers in solution, however displaying deep-blue to blue fluorescence (Phi(F) up to 0.41) in the solid state. In response to Cu-II in the solution state, the E-isomers exhibited intense, turn-on, blue-green fluorescence, which could be turned off by addition of competitive coordination. The acid/base-activated switching, together with the induced AIE-effects, further enabled the accomplishment of a responsive superorganogelator. In nonpolar solvents, a blue-fluorescent supramolecular gel was formed upon addition of acid to the E-isomer suspension. The gelation could be reversed by addition of base, and the overall, reversible process could be repeated at least five cycles.

  • 5.
    Rosengren, Johan
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Clark, Richard
    Daly, Norelle
    Göransson, Ulf
    Jones, Alun
    Craik, David
    Microcin J25 has a threaded sidechain-to-backbone ring structure and not a head-to-tail cyclized backbone2003In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 125, no 41, p. 12464-74Article in journal (Refereed)
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