Now showing items 110-129 of 247

    • Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals 

      Anelli, Marco; Ringholm, Magnus; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017)
      We present the first gauge-origin independent calculations of the circular intensity difference (CID) in electric-field-induced second-harmonic generation (EFISHG), including all contributions up to the electric-quadrupole–magnetic-dipole level. A recursive, open-ended response theory framework in combination with the use of London atomic orbitals allows us to ensure gauge-origin independent results. ...
    • Gauge-origin independent calculations of Jones birefringence 

      Shcherbin, Dmitri; Thorvaldsen, Andreas johan; Jonsson, Dan Johan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)
      We present the first gauge-origin independent formulation of Jones birefringence at the Hartree–Fock level of theory. Gauge-origin independence is achieved through the use of London atomic orbitals. The implementation is based on a recently proposed atomic orbital-based response theory formulation that allows for the use of both time- and perturbation-dependent basis sets [Thorvaldsen, Ruud, Kristensen, ...
    • Genome mapping of seed-borne allergens and immunoresponsive proteins in wheat 

      Juhasz, Angela; Belova, Tatiana; Florides, Chris G; Maulis, Csaba; Fischer, Iris; Gell, Gyongyver; Birinyi, Zsofia; Ong, Jamie; Keeble-Gagnere, Gabriel; Maharajan, Amudha Deepalakshmi; Ma, Wujun; Gibson, Peter; Jia, Jizeng; Lang, Daniel; Mayer, Klaus F X; Spannagl, Manuel; Tye-Din, Jason A.; Appels, Rudi; Olsen, Odd-Arne (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-08-17)
      Wheat is an important staple grain for humankind globally because of its end-use quality and nutritional properties and its adaptability to diverse climates. For a small proportion of the population, specific wheat proteins can trigger adverse immune responses and clinical manifestations such as celiac disease, wheat allergy, baker’s asthma, and wheat-dependent exercise-induced anaphylaxis (WDEIA). ...
    • Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde 

      Morgan, W. James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D.; Stanton, John F.; Schaefer, Henry F. III (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-23)
      Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the ...
    • A Haar Wavelet-based Multi-resolution Representation Method of Time Series Data 

      Muhammad Fuad, Muhammad Marwan (Peer reviewed; Journal article; Tidsskriftartikkel, 2015-01-10)
      Similarity search of time series can be efficiently handled through a multi-resolution representation scheme which offers the possibility to use pre-computed distances that are calculated and stored at indexing time and then utilized at query time together with filters in the form of exclusion conditions which speed up the search. In this paper we introduce a new multi-resolution representation ...
    • Heterocyclic cellular lipid peroxidation inhibitors inspired by the marine antioxidant barettin 

      Labriere, Christophe; Andersen, Jeanette hammer; Albrigtsen, Marte; Hansen, Jørn H; Svenson, Johan (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-11-22)
      The marine environment remains a rich source for the discovery and development of novel bioactive compounds. The present paper describes the design, synthesis and biological evaluation of a library of small molecule heterocyclic mimetics of the marine 2,5-diketopiperazine barettin which is a powerful natural antioxidant. By mainly focusing on the influence from the brominated indole and heterocyclic ...
    • High quality draft genome sequence of Streptomyces sp. strain AW19M42 isolated from a sea squirt in Northern Norway 

      Bjerga, Gro Elin Kjæreng; Hjerde, Erik; De Santi, Concetta; Williamson, Adele Kim; Smalås, Arne O.; Willassen, Nils Peder; Altermark, Bjørn (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • A high-throughput, restriction-free cloning and screening strategy based on ccdB-gene replacement 

      Bjerga, Gro Elin Kjæreng; Lund, Bjarte Aarmo; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
      Background In high-throughput demanding fields, such as biotechnology and structural biology, molecular cloning is an essential tool in obtaining high yields of recombinant protein. Here, we address recently developed restriction-free methods in cloning, and present a more cost-efficient protocol that has been optimized to improve both cloning and clone screening. Results In our case study, ...
    • How accurate is DFT for iridium-mediated chemistry? 

      Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-09-27)
      Iridium chemistry is versatile and widespread, with superior performance for reaction types such as enantioselective hydrogenation and C−H activation. In order to gain insight into the mechanistic details of such systems, density functional theory (DFT) studies are often employed. But how accurate is DFT for modeling iridium-mediated transformations in solution? We have evaluated how well DFT ...
    • How does relativity affect magnetically induced currents? 

      Berger, Raphael Johann Friedrich; Repisky, Michal; Komorovsky, Stanislav (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-23)
      Magnetically induced probability currents in molecules are studied in relativistic theory. Spin–orbit coupling (SOC) enhances the curvature and gives rise to a previously unobserved current cusp in AuH or small bulge-like distortions in HgH2 at the proton positions. The origin of this curvature is magnetically induced spin-density arising from SOC in the relativistic description.
    • A Hybrid of Bacterial Foraging and Differential Evolution -based Distance of Sequences 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • The immediate global responses of Aliivibrio salmonicida to iron limitations 

      Thode, Sunniva Katharina; Kahlke, Tim; Robertsen, Espen Mikal; Hansen, Hilde; Haugen, Peik (Journal article; Tidsskriftartikkel, 2015-02-04)
      <i>Background</i>: Iron is an essential micronutrient for all living organisms, and virulence and sequestration of iron in pathogenic bacteria are believed to be correlated. As a defence mechanism, potential hosts therefore keep the level of free iron inside the body to a minimum. In general, iron metabolism is well studied for some bacteria (mostly human or animal pathogens). However, this area ...
    • Impacts of climate and emission changes on nitrogen deposition in Europe: A multi-model study 

      Simpson, David; Andersson, Camilla; Christensen, Jesper Heile; Engardt, Magnuz; Geels, Camilla; Nyiri, Agnes; Posch, Maximilian; Soares, Joana B.P.; Sofiev, Mikhail; Wind, Peter; Langner, Joakim (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Improved CRISPR/Cas9 gene editing by fluorescence activated cell sorting of green fluorescence protein tagged protoplasts 

      Petersen, Bent Larsen; Möller, Svenning Rune; Mravec, Jozef; Jørgensen, Bodil; Christensen, Mikkel; Liu, Ying; Wandall, Hans H.; Bennett, Eric Paul; Yang, Zhang (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-06-17)
      <i>Background</i>: CRISPR/Cas9 is widely used for precise genetic editing in various organisms. CRISPR/Cas9 editing may in many plants be hampered by the presence of complex and high ploidy genomes and inefficient or poorly controlled delivery of the CRISPR/Cas9 components to gamete cells or cells with regenerative potential. Optimized strategies and methods to overcome these challenges are ...
    • Indirect NMR spin-spin coupling constants in diatomic alkali halides 

      Jaszuński, Michał; Antušek, Andrej; Demissie, Taye Beyene; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-12-28)
      We report the Nuclear Magnetic Resonance (NMR) spin–spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These ...
    • The influence of sediment properties and experimental variables on the efficiency of electrodialytic removal of metals from sediment 

      Pedersen, Kristine Bondo; Lejon, Tore; Jensen, Pernille E.; Ottosen, Lisbeth M. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-16)
      <p>Chemometrics was used to determine the influence of sediment properties and experimental settings for the electrodialytic removal (EDR) of Cu, Pb and Zn from six harbour sediments from Greenland and Norway. A Projection onto latent structures (PLS) model revealed that the most important sediment properties for achieving acidification (lag-phase, pH > 4), necessary for desorbing and mobilising ...
    • Inhibition of aurora kinase B is important for biologic activity of the dual inhibitors of BCR-ABL and aurora kinases R763/ AS703569 and PHA-739358 in BCR-ABL transformed cells 

      Illert, Anna L; Seitz, Anna K.; Rummelt, Christoph; Kreutmair, Stefanie; Engh, Richard Alan; Goodstal, Samantha; Peschel, Christian; Duyster, Justus; von Bubnoff, Nikolas (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Innføring av studentaktive arbeidsformer i seminarundervisningen. Hvilken betydning har dette på læringsutbyttet og klassemiljøet? 

      Netland, Kjell Øystein; Sivertsen, Annfrid; Olufsen, Magne (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-03-08)
      I denne studien ønsket vi å undersøke hvordan innføring av studentaktive læringsformer i seminarundervisningen påvirket det faglige læringsutbyttet og klassemiljøet i STEM-fag (science, technology, engineering and mathematics). Et randomisert kontrollert studie ble gjennomført i seminarundervisningen i to innføringsemner i fysikk og kjemi ved UiT Norges arktiske universitet. I emnene fulgte ...
    • Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation 

      Pomogaev, Valdimir A; Ramazanov, Ruslan R; Ruud, Kenneth; Artyukhov, Victor Ya (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-08-24)
      Spectroscopy is an important tool for detecting drug binding to amino acid sequences. One such important spectroscopic process is the fluorescence quenching due to charge transfer (CT) processes between a drug molecule and the chromophore center of Human Serum Albumin (HSA). We present a theoretical investigation of the CT occurring upon electronic excitation when a dimetridazole (Dmz) molecule ...
    • Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein 

      Beerepoot, Maarten T. P.; Friese, Daniel Henrik; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
      We present a quantum chemical study of the two-photon absorption (TPA) properties of yellow fluorescent protein (YFP), a mutant of the extensively studied green fluorescent protein. The aromatic chromophore of YFP has a π-stacking interaction with the aromatic ring of a tyrosine residue (Tyr203) in a parallel-displaced structure with a distance of about 3.4 Å. We study the TPA spectrum of the ...