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  • Complete analytic anharmonic hyper-Raman scattering spectra 

    Cornaton, Yann; Ringholm, Magnus; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-07-11)
    We present the first computational treatment of the complete second-order vibrational perturbation theory applied to hyper-Raman scattering spectroscopy. The required molecular properties are calculated in a fully analytic manner using a recently developed program [Ringholm, Jonsson and Ruud, J. Comp. Chem., 2014, 35, 622] that utilizes recursive routines. For some of the properties, these ...
  • Presence of acyl-homoserine lactones in 57 members of the Vibrionaceae family 

    Purohit, Amit Anand; Johansen, Jostein a; Hansen, Hilde; Leiros, Hanna-Kirsti S.; Kashulin, Alexander; Karlsen, Christian; Smalås, Arne O.; Haugen, Peik; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2013-05-31)
    Aims: The aim of this study was to use a sensitive method to screen and quantify 57 Vibrionaceae strains for the production of acyl-homoserine lactones (AHLs) and map the resulting AHL profiles onto a host phylogeny.<p> <p>Methods and Results: We used a high-performance liquid chromatography– tandem mass spectrometry (HPLC-MS/MS) protocol to measure AHLs in spent media after bacterial growth. ...
  • NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor 

    Wieske, Lianne H. E.; Bogaerts, Jonathan; Leding, Albin A. M.; Wilcox, Scott; Rasmussen, Anna Andersson; Leszczak, Kinga; Turunen, Lotta; Herrebout, Wouter A.; Hubert, Madlen; Bayer, Annette; Erdelyi, Mate (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-28)
    Carbapenem resistance caused by metallo-β-lactamases is a serious global challenge that, if not tackled efficiently, is expected to lead to millions of deaths in the coming decades. Verona-integron encoded metallo-β-lactamase 2 (VIM-2) is a bacterial enzyme that has been reported from multidrug-resistant nosocomial isolates of Pseudomonas aeruginosa and other Gram-negative pathogens. As it hydrolyzes ...
  • Structure and Mechanism of a Cold-Adapted Bacterial Lipase 

    van der Ent, Florian; Lund, Bjarte Aarmo; Svalberg, Linn; Purg, Miha; Chukwu, Ghislean; Widersten, Mikael; Isaksen, Geir Villy; Brandsdal, Bjørn Olav; Åqvist, Johan Lennart Gösta (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-05-03)
    The structural origin of enzyme cold-adaptation has been the subject of considerable research efforts in recent years. Comparative studies of orthologous mesophilic–psychrophilic enzyme pairs found in nature are an obvious strategy for solving this problem, but they often suffer from relatively low sequence identity of the enzyme pairs. Small bacterial lipases adapted to distinctly different ...
  • Evaluating the Predictivity of Virtual Screening for Abl Kinase Inhibitors to Hinder Drug Resistance 

    Gani, Osman A.B.S.M.; Narayanan, Dilip; Engh, Richard Alan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013-06-08)
    Virtual screening methods are now widely used in early stages of drug discovery, aiming to rank potential inhibitors. However, any practical ligand set (of active or inactive compounds) chosen for deriving new virtual screening approaches cannot fully represent all relevant chemical space for potential new compounds. In this study, we have taken a retrospective approach to evaluate virtual screening ...
  • Exploring Palladium-Catalyzed Cross-Coupling at Nitrile Groups 

    Funk, Cole (Master thesis; Mastergradsoppgave, 2022-05-16)
    Carbon-Carbon cross-coupling is a useful method that is used to connect carbons of different molecules to create a larger molecule. This is particularly powerful in synthesis of complicated molecules because it allows for different parts of the target molecule to be worked with separately before they are connected, which reduces the restrictions on the methods used during synthesis. One major drawback ...
  • Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage 

    Dodziuk, Helena; Ruud, Kenneth; Korona, Tatiana; Demissie, Taye Beyene (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-08-18)
    Density-functional theory and symmetry-adapted perturbation theory calculations on complexes of the enantiomers of CHFClBr with the most stable isomer of C<sub>82</sub>-3 fullerene show that despite the guests being too large for the host cage, they are nevertheless stabilized by electrostatic interactions. The complexation leads to considerable strain on the cage and the guests accompanied by ...
  • The impact of interplay between electronic and steric effects on the synthesis and the linear and non-linear optical properties of diketopyrrolopyrrole bearing benzofuran moieties 

    Purc, Anna; Koszarna, Beata; Iachina, Irina; Friese, Daniel Henrik; Tasior, Mariusz; Sobczyk, Krzysztof; Pedzinski, Tomasz; Brewer, Jonathan; Gryko, Daniel T (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-07)
    An in-depth investigation of the reaction of substituted salicylaldehydes with chloroacetonitrile led to the development of new conditions for the synthesis of 2-cyanobenzofurans. The crucial improvement lies in the use of phase-transfer catalysis in the second step, i.e., intramolecular aldol type condensation. In a two-step process, the reactants were transformed into a library of 3,6-bis(ben ...
  • Computational and experimental insights into asymmetric Rh‐catalyzed hydrocarboxylation with CO2 

    Pavlovic, Ljiljana; Pettersen, Martin; Gevorgyan, Ashot; Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-12-18)
    The asymmetric Rh‐catalyzed hydrocarboxylation of α,β‐unsaturated carbonyl compounds was originally developed by Mikami and co‐workers but gives only moderate enantiomeric excesses. In order to understand the factors controlling the enantioselectivity and to propose novel ligands for this reaction, we have used computational and experimental methods to study the Rh‐catalyzed hydrocarboxylation with ...
  • Origin-independent two-photon circular dichroism calculations in coupled cluster theory 

    Friese, Daniel Henrik; Hättig, Christof; Rizzo, Antonio (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-05-03)
    We present the first origin-independent approach for the treatment of two-photon circular dichroism (TPCD) using coupled cluster methods. The approach is assessed concerning its behavior on the choice of the basis set and different coupled cluster methods. We also provide a comparison of results from CC2 with those from density functional theory using the CAM-B3LYP functional. Concerning the basis ...
  • Platinum corroles 

    Alemayehu, Abraham; Lima, Hugo Vazquez; Beavers, Christine M.; Gagnon, Kevin J.; Bendix, Jesper; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-06-09)
    Platinum has been inserted into corroles for the first time and three oxidized Pt<sup>IV</sup>(corrole<sup>2-</sup>)ArAr0 complexes have been structurally characterized. The Soret maxima of these complexes exhibit an unusually strong dependence on the meso-aryl substituents on the corrole, indicating aryl - corrole<sup>2-</sup> charge transfer character in these transitions.
  • The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities 

    Sarre, Aili; Stelter, Meike; Rollo, Filipe; De Bonis, Salvatore; Seck, Anna; Hognon, Cecilia; Ravanat, Jean-Luc; Monari, Antonio; Dehez, Francois; Moe, Elin; Timmins, Joanna (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-03-28)
    Endonuclease III (EndoIII) is a bifunctional DNA glycosylase that removes oxidized pyrimidines from DNA. The genome of Deinococcus radiodurans encodes for an unusually high number of DNA glycosylases, including three EndoIII enzymes (drEndoIII1-3). Here, we compare the properties of these enzymes to those of their well-studied homologues from E. coli and human. Our biochemical and mutational data, ...
  • Lactoferricin-inspired peptide AMC-109 augments the effect of ciprofloxacin against Pseudomonas aeruginosa biofilm in chronic murine wounds 

    Laulund, Anne Sofie; Schwartz, Franziska Angelika; Christophersen, Lars; Høiby, Niels; Svendsen, John Sigurd Mjøen; Stensen, Wenche Gunvor Berg; Thomsen, Kim; Cavanagh, Jorunn Pauline; Moser, Claus (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-23)
    Objectives: Chronic wounds are characterised by prolonged inflammation, low mitogenic activity, high protease/low inhibitor activity, microbiota changes and biofilm formation, combined with the aetiology of the original insult. One strategy to promote healing is to terminate the parasitism-like relationship between the biofilm-growing pathogen and host response. Antimicrobial peptide AMC-109 is a ...
  • Identification and Cross-Characterisation of Artificial Promoters and 5′ Untranslated Regions in Vibrio natriegens 

    Tietze, Lisa; Hoff, Maria Wilhelmsen; Lale, Rahmi (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-27)
    Vibrio natriegens has recently gained attention as a novel fast-growing bacterium in synthetic biology applications. Currently, a limited set of genetic elements optimised for Escherichia coli are used in V. natriegens due to the lack of DNA parts characterised in this novel host. In this study, we report the identification and cross-characterisation of artificial promoters and 5′ untranslated ...
  • NMR absolute shielding scale and nuclear magnetic dipole moment of 207 Pb 

    Adrjan, Bożena; Makulski, Włodzimierz; Jackowski, Karol; Demissie, Taye Beyene; Ruud, Kenneth; Antušek, Andrej; Jaszuński, Michał (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-05-24)
    An absolute shielding scale is proposed for <sup>207</sup>Pb nuclear magnetic resonance (NMR) spectroscopy. It is based on ab initio calculations performed on an isolated tetramethyllead Pb(CH<sub>3</sub>)<sub>4</sub> molecule and the assignment of the experimental resonance frequency from the gas-phase NMR spectra of Pb(CH<sub>3</sub>)<sub>4</sub>, extrapolated to zero density of the buffer gas to ...
  • Synthetic analogs of stryphnusin isolated from the marine sponge Stryphnus fortis inhibit acetylcholinesterase with no effect on muscle function or neuromuscular transmission 

    Moodie, Lindon; Zuzek, Monika; Frangez, Robert; Andersen, Jeanette hammer; Hansen, Espen; Olsen, Elisabeth Klungerbo; Cergolj, Marija; Sepcic, Kristina; Hanssen, Kine Østnes; Svenson, Johan (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-11-09)
    The marine secondary metabolite stryphnusin (1) was isolated from the boreal sponge Stryphnus fortis, collected off the Norwegian coast. Given its resemblance to other natural acetylcholinesterase antagonists, it was evaluated against electric eel acetylcholinesterase and displayed inhibitory activity. A library of twelve synthetic phenethylamine analogs, 2a–7a and 2b–7b, containing tertiary and ...
  • Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6]2- and [IrF6]2- 

    Haase, Pi A. B.; Repisky, Michal; Komorovsky, Stanislav; Bendix, Jesper; Sauer, Stephan P. A. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-12)
    The performance of relativistic density functional theory (DFT) methods has been investigated for the calculation of the recently measured hyperfine coupling constants of hexafluorido complexes [ReF<sub>6</sub> ] <sup>2-</sup> and [IrF<sub>6</sub> ] <sup>2-</sup> . Three relativistic methods were employed at the DFT level of theory: the 2-component zeroth-order regular approximation ...
  • Osmium-nitrido corroles as NIR indicators for oxygen sensors and triplet sensitizers for organic upconversion and singlet oxygen generation 

    Borisov, Sergey M.; Alemayehu, Abraham; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-05-26)
    The photophysical properties of nitridoosmium(VI) corroles have been investigated. The complexes exhibit room temperature NIR phosphorescence (l<sub>max</sub> 779–795 nm). Long decay times (110–150 ms in solution and 136–183 ms in polystyrene) are responsible for efficient quenching of the emission by oxygen. All the complexes act as efficient sensitizers of singlet oxygen (quantum yields of ...
  • Synergy between Experimental and Computational Approaches to Homogeneous Photoredox Catalysis 

    Demissie, Taye Beyene; Hansen, Jørn H (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-03)
    In this Frontiers article, we highlight how state-of-the-art density functional theory calculations can contribute to the field of homogeneous photoredox catalysis. We discuss challenges in the fields and potential solutions to be found at the interface between theory and experiment. The exciting opportunities and insights that can arise through such an interdisciplinary approach are highlighted.
  • Solvatofluorochromic, non-centrosymmetric π-expanded diketopyrrolopyrrole 

    Grzybowski, Marek; Jeżewski, Artur; Deperasinska, Irena; Friese, Daniel Henrik; Banasiewicz, Marzena; Hugues, Vincent; Kozankiewicz, Bolesław; Blanchard-Desce, Mireille; Gryko, Daniel (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-01-05)
    A novel non-centrosymmetric π-expanded diketopyrrolopyrrole was designed and synthesized. Strategic placement of tert-butyl groups at the periphery of a diketopyrrolopyrrole allowed us to selectively fuse one moiety via tandem Friedel–Crafts-dehydration reactions, resulting in a non-centrosymmetric dye. The structure of the dye was confirmed by X-ray crystallography, revealing that it contains a ...

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