Viser treff 241-260 av 581

    • Predicting liquid loss of frozen and thawed cod from hyperspectral imaging 

      Anderssen, Kathryn Elizabeth; Stormo, Svein Kristian; Skåra, Torstein; Skjelvareid, Martin Hansen; Heia, Karsten (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-08-20)
      As the ability to appraise the quality of every fish in a delivery in a consistent, objective, and rapid manner has numerous advantages for both sellers and buyers, there has been much research into methods to achieve this. One possible proxy for quality assessment is liquid loss, which correlates with undesirable sensory attributes. This study evaluated whether hyperspectral imaging could predict ...
    • miRNAs Predicted to Regulate Host Anti-viral Gene Pathways in IPNV-Challenged Atlantic Salmon Fry Are Affected by Viral Load, and Associated With the Major IPN Resistance QTL Genotypes in Late Infection 

      Woldemariam, Nardos Tesfaye; Agafonov, Oleg; Sindre, Hilde; Høyheim, Bjørn; Houston, Ross D.; Robledo, Diego; Bron, James E.; Andreassen, Rune (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-09-11)
      Infectious pancreatic necrosis virus (IPNV) infection has been a major problem in salmonid aquaculture. Marker-assisted selection of individuals with resistant genotype at the major IPN quantitative trait locus (IPN-QTL) has significantly reduced mortality in recent years. We have identified host miRNAs that respond to IPNV challenge in salmon fry that were either homozygous resistant (RR) or ...
    • Structural insights into the enhanced carbapenemase efficiency of OXA-655 compared to OXA-10 

      Leiros, Hanna-Kirsti S.; Thomassen, Ane Molden; Samuelsen, Ørjan; Flach, Carl-Fredrik; Kotsakis, Stathis D.; Larsson, Joakim (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-07-19)
      Carbapenemases are the main cause of carbapenem resistance in Gram‐negative bacteria. How β‐lactamases with weak carbapenemase activity, such as the OXA‐10‐type class D β‐lactamases, contribute to anti‐bacterial drug resistance is unclear. OXA‐655 is a T26M and V117L OXA‐10 variant, recently identified from hospital wastewater. Despite exhibiting stronger carbapenemase activity towards ertapenem ...
    • Structural and biochemical characterization of the environmental MBLs MYO-1, ECV-1 and SHD-1 

      Frøhlich, Christopher; Sørum, Vidar; Huber, Sandra; Samuelsen, Ørjan; Berglund, Fanny; Kristiansson, Erik; Kotsakis, Stathis D.; Marathe, Nachiket P.; Larsson, Joakim; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-28)
      <i>Background</i> - MBLs form a large and heterogeneous group of bacterial enzymes conferring resistance to β-lactam antibiotics, including carbapenems. A large environmental reservoir of MBLs has been identified, which can act as a source for transfer into human pathogens. Therefore, structural investigation of environmental and clinically rare MBLs can give new insights into structure–activity ...
    • Structural insight into DNA joining: from conserved mechanisms to diverse scaffolds 

      Williamson, Adele Kim; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-04)
      DNA ligases are diverse enzymes with essential functions in replication and repair of DNA; here we review recent advances in their structure and distribution and discuss how this contributes to understanding their biological roles and technological potential. Recent high-resolution crystal structures of DNA ligases from different organisms, including DNA-bound states and reaction intermediates, have ...
    • Sequence analysis of nonulosonic acid biosynthetic gene clusters in Vibrionaceae and Moritella viscosa 

      Halsør, Marie-Josée Haglund; Altermark, Bjørn; Ræder, Inger Lin Uttakleiv (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-07-20)
      Nonulosonic acid (NulO) biosynthesis in bacteria is directed by <i>nab</i> gene clusters that can lead to neuraminic, legionaminic or pseudaminic acids. Analysis of the gene content from a set mainly composed of <i>Aliivibrio salmonicida</i> and <i>Moritella viscosa</i> strains reveals the existence of several unique nab clusters, for which the NulO products were predicted. This prediction method ...
    • Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM 

      Rossano-Tapia, Maria; Olsen, Jógvan Magnus Haugaard; Brown, Alex (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-12)
      Multi-photon absorption properties, particularly two-photon absorption (2PA), of fluorescent proteins (FPs) have made them attractive tools in deep-tissue clinical imaging. Although the diversity of photophysical properties for FPs is wide, there are some caveats predominant among the existing FP variants that need to be overcome, such as low quantum yields and small 2PA cross-sections. From a ...
    • MiMiC: Multiscale Modeling in Computational Chemistry 

      Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-03-20)
      Hybrid quantum mechanics/molecular mechanics (QM/MM) approaches are commonly used methods for investigating a plethora of chemical, biochemical, and biophysical processes that require explicit treatment of the electronic degrees of freedom when the system is too big to be entirely treated by QM methods alone (Warshel and Levitt, 1976; Senn and Thiel, 2009; Adhireksan et al., 2014; Campomanes et al., ...
    • Static polarizabilities at the basis set limit: A benchmark of 124 species 

      Brakestad, Anders; Jensen, Stig Rune; Wind, Peter; D'Alessandro, Marco; Genovese, Luigi; Hopmann, Kathrin Helen; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-16)
      Benchmarking molecular properties with Gaussian-type orbital (GTO) basis sets can be challenging, because one has to assume that the computed property is at the complete basis set (CBS) limit, without a robust measure of the error. Multiwavelet (MW) bases can be systematically improved with a controllable error, which eliminates the need for such assumptions. In this work, we have used MWs within ...
    • Structural studies of triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-β-lactamases 

      Muhammad, Zeeshan; Skagseth, Susann; Boomgaren, Marc; Akhter, Sundus; Frøhlich, Christopher; Ismael, Aya; Christopeit, Tony; Bayer, Annette; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-18)
      Metallo-β-lactamases (MBLs) are an emerging cause of bacterial antibiotic resistance by hydrolysing all classes of β-lactams except monobactams, and the MBLs are not inhibited by clinically available serine-β-lactamase inhibitors. Two of the most commonly encountered MBLs in clinical isolates worldwide – the New Delhi metallo-β-lactamase (NDM-1) and the Verona integron-encoded metallo-β-lactamase ...
    • A generalized few-state model for the first hyperpolarizability 

      Alam, MD Mehboob; Beerepoot, Maarten; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-22)
      The properties of molecules depend on their chemical structure, and thus, structure–property relations help design molecules with desired properties. Few-state models are often used to interpret experimental observations of non-linear optical properties. Not only the magnitude but also the relative orientation of the transition dipole moment vectors is needed for few-state models of the non-linear ...
    • Exploration of New Biomass-Derived Solvents: Application to Carboxylation Reactions 

      Gevorgyan, Ashot; Hopmann, Kathrin Helen; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-01-07)
      A range of hitherto unexplored biomass‐derived chemicals have been evaluated as new sustainable solvents for a large variety of CO<sub>2</sub>‐based carboxylation reactions. Known biomass‐derived solvents (biosolvents) are also included in the study and the results are compared with commonly used solvents for the reactions. Biosolvents can be efficiently applied in a variety of carboxylation reactions, ...
    • Formal C-H carboxylation of unactivated arenes with carbon dioxide 

      Gevorgyan, Ashot; Hopmann, Kathrin Helen; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-01-31)
      A formal C−H carboxylation of unactivated arenes using CO<sub>2</sub> in green solvents is described. The present strategy combines a sterically controlled Ir‐catalyzed C−H borylation followed by a Cu‐catalyzed carboxylation of the in situ generated organoboronates. The reaction is highly regioselective for the C−H carboxylation of 1,3‐disubstituted and 1,2,3‐trisubstituted benzenes, 1,2‐ or ...
    • Two-photon absorption in host-guest complexes 

      Alam, Mehboob; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-17)
      We present an extensive analysis of one- and two-photon absorption processes in some organic host-guest (H-G) complexes using linear and quadratic response theory within the framework of time-dependent density functional theory. For this purpose, we have considered all possible 20 host-guest complexes constructed from 4 host and 5 guest molecules. We have analysed how the one- and two-photon activity ...
    • Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems 

      Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen O.H; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik Donovan; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa.; Norman, Patrick (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-06-05)
      The <i>Dalton Project</i> provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to ...
    • The escherichia coli alkA gene is activated to alleviate mutagenesis by an oxidized deoxynucleoside 

      Grøsvik, Kristin; Tesfahun, Almaz Nigatu; Muruzábal-Lecumberri, Izaskun; Haugland, Gyri Teien; Leiros, Ingar; Ruoff, Peter; Kvaløy, Jan Terje; Knævelsrud, Ingeborg; Ånensen, Hilde; Alexeeva, Marina; Sato, Kousuke; Matsuda, Akira; Alseth, Ingrun; Klungland, Arne; Bjelland, Svein (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-02-25)
      The cellular methyl donor S-adenosylmethionine (SAM) and other endo/exogenous agents methylate DNA bases non-enzymatically into products interfering with replication and transcription. An important product is 3-methyladenine (m<sup>3</sup>A), which in <i>Escherichia coli</i> is removed by m<sup>3</sup>A-DNA glycosylase I (Tag) and II (AlkA). The <i>tag</i> gene is constitutively expressed, while ...
    • Rational selection of co-catalysts for the deaminative hydrogenation of amides 

      Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martin; Nova, Ainara (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-01-20)
      The catalytic hydrogenation of amides is an atom economical method to synthesize amines. Previously, it was serendipitously discovered that the combination of a secondary amide co-catalyst with (<sup>iPr</sup>PNP)Fe(H)(CO) (<sup>iPr</sup>PNP = N[CH<sub>2</sub>CH<sub>2</sub>(P<sup>i</sup>Pr<sub>2</sub>)]<sub>2</sub>−), results in a highly active base metal system for deaminative amide hydrogenation. ...
    • Amphiphilic Rhenium-Oxo Corroles as a New Class of Sensitizers for Photodynamic Therapy 

      Einrem, Rune F.; Alemayehu, Abraham; Borisov, Sergey M.; Ghosh, Abhik; Gederaas, Odrun Arna (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-04-27)
      A set of rhenium(V)-oxo <i>meso</i>-triarylcorroles bearing ester and carboxylic acid functionalities were synthesized with a view to determining their potential for photodynamic therapy. Toward this end, we measured their near-IR phosphorescence and their ability to sensitize singlet oxygen formation. The two esters studied, Re<sup>V</sup>O 5,10,15-tris(<i>meta</i>-carbomethoxyphenyl)corrole and ...
    • ReSpect: Relativistic spectroscopy DFT program package 

      Repisky, Michal; Komorovsky, Stanislav; Kadek, Marius; Konecny, Lukas; Ekström, Ulf; Malkin, Elena; Kaupp, Martin; Ruud, Kenneth; Malkina, Olga L.; Malkin, Vladimir G. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-11)
      With the increasing interest in compounds containing heavier elements, the experimental and theoretical community requires computationally efficient approaches capable of simultaneous non-perturbative treatment of relativistic, spin-polarization, and electron correlation effects. The ReSpect program has been designed with this goal in mind and developed to perform relativistic density functional ...
    • Vinyl Sulfoxonium Ylide: A New Vinyl Carbenoid Transfer Reagent for the Synthesis of Heterocycles 

      Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-04-10)
      Sulfoxonium ylides have recently gained prominence as safe carbenoid precursors in metal-catalyzed reactions. The stability and reactivity of sulfoxonium ylides depend on the substitution of the ylide carbon. The reactivity of vinyl-substituted sulfoxonium ylides is different and offers several advantages over known stabilized sulfoxonium ylides in the case of carbenoid transfer reactions. Herein, ...