Now showing items 180-199 of 247

    • Palladium(0)-Catalyzed Cross-Couplings of 2-Bromophosphinine 

      Kostenko, Nataliya; Eriksson, Cecilia; Engqvist, Magnus; Villa Gonzalez, Susana; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2013-05-21)
      A new Negishi-type cross-coupling of 2-bromophosphinine has been developed. The new method expands the scope of palladium-catalyzed couplings to monobromophosphinines, which have been considered as poor substrates so far. Moreover, aryl-, alkenyl-, and alkynylzinc bromides were found to be effective coupling partners.
    • Pan genome and CRISPR analyses of the bacterial fish pathogen Moritella viscosa 

      Karlsen, Christian; Hjerde, Erik; Klemetsen, Terje; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-20)
      Background: Winter-ulcer Moritella viscosa infections continue to be a significant burden in Atlantic salmon (Salmo salar L.) farming. M. viscosa comprises two main clusters that differ in genetic variation and phenotypes including virulence. Horizontal gene transfer through acquisition and loss of mobile genetic elements (MGEs) is a major driving force of bacterial diversification. To gain insight ...
    • Parameter-Free Extended Edit Distance 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
      The edit distance is the most famous distance to compute the similarity between two strings of characters. The main drawback of the edit distance is that it is based on local procedures which reflect only a local view of similarity. To remedy this problem we presented in a previous work the extended edit distance, which adds a global view of similarity between two strings. However, the extended edit ...
    • PCMSolver: an Open-Source Library for Solvation Modeling 

      Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-11-25)
      PCMSolver is an open‐source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver needs only the molecular geometry to generate the cavity and the expectation value of the molecular electrostatic potential on the cavity surface. It then returns ...
    • Perturbed atoms in molecules and solids:the PATMOS model 

      Røeggen, Inge; Gao, Bin (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model – denoted the perturbed atoms in molecules and solids model – is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed ...
    • Platinum Corroles 

      Alemayehu, Abraham; Vazquez-Lima, Hugo; 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 PtIV(corrole2)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 - corrole2 charge transfer character in these transitions.
    • A polarizable continuum model for molecules at spherical diffuse interfaces 

      Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-03-22)
      We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green’s function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation ...
    • Potassium [(1S )-1-azido-2-phenylethyl]trifluoridoborate 

      Lejon, Tore; Gorovoy, Alexey Sergeevich; Khrustalev, Victor N. (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      The title compound, K+·C8H8BF3N3-, is a salt containing the chiral organic trifluoridoborate anion. The organic anions and potassium cations are tightly bound to each other by the coordination K-F [2.654 (3)-3.102 (3) Å] and K-N [2.951 (4)-3.338 (4) Å] interactions. Thus, the potassium cation adopts a nine-vertex coordination polyhedron, which can be described as a distorted monocapped tetragonal ...
    • A Pre-initialization Stage of Population-Based Bio-inspired Metaheuristics for Handling Expensive Optimization Problems 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      Metaheuristics are probabilistic optimization algorithms which are applicable to a wide range of optimization problems. Bio-inspired, also called nature-inspired, optimization algorithms are the most widely-known metaheuristics. The general scheme of bio-inspired algorithms consists in an initial stage of randomly generated solutions which evolve through search operations, for several generations, ...
    • Prevention of Marine Biofouling Using the Natural Allelopathic Compound Batatasin-III and Synthetic Analogues 

      Moodie, Lindon; Trepos, Rozenn; Cervin, Gunnar; Bråthen, Kari Anne; Lindgård, Bente; Reiersen, Rigmor; Cahill, Patrick; Pavia, Henrik; Hellio, Claire; Svenson, Johan (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-06-21)
      The current study reports the first comprehensive evaluation of a class of allelopathic terrestrial natural products as antifoulants in a marine setting. To investigate the antifouling potential of the natural dihydrostilbene scaffold, a library of 22 synthetic dihydrostilbenes with varying substitution patterns, many of which occur naturally in terrestrial plants, were prepared and assessed for ...
    • Properties and distribution of a metallo-β-lactamase (ALI-1) from the fish pathogen Aliivibrio salmonicida LFI1238 

      Kristiansen, Anders; Grgic, Miriam; Altermark, Bjørn; Leiros, Ingar (Journal article; Tidsskriftartikkel; Peer reviewed, 2015)
      Objectives. To characterize the chromosome-encoded metallo-β-lactamase (MBL) from the psychrophilic, marine fish-pathogenic bacterium Aliivibrio salmonicida LFI1238 and check for the presence of the gene in other Aliivibrio isolates both connected to the fish-farming industry and from the environment. Methods. The MBL gene was cloned and intracellularly expressed in Escherichia coli. Kinetic ...
    • Protein surface softness is the origin of enzyme cold-adaptation of trypsin 

      Isaksen, Geir Villy; Åqvist, Johan; Brandsdal, Bjørn Olav (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Psoriasis pathogenesis – Pso p27 constitutes a compact structure forming large aggregates 

      Lysvand, Hilde; Helland, Ronny; Hagen, Lars; Slupphaug, Geir; Iversen, Ole-Jan (Journal article; Tidsskriftartikkel, 2015-07)
      Psoriasis is a chronic inflammatory skin disease. The absence of microbial organisms as potential causal agents has given rise to the hypothesis that the inflammation is due to an autoimmune reaction. The defined inflamed areas of the skin lesions argue for an immunological disease with a local production of a causal antigen. Pso p27 is a protein generated in mast cells in psoriatic plaques, but ...
    • Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method 

      Shiozaki, Toru; Woywod, Clemens Joachim; Werner, Hans-Joachim (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      We demonstrate that the recently developed extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) [Shiozaki et al., J. Chem. Phys., 2011, 135, 081106] provides qualitatively correct potential energy surfaces for low-lying excited singlet states of pyrazine, while the potential energy surfaces of the standard MS-CASPT2 methods are ill-behaved near the crossing ...
    • Pyridine-3-carbaldehyde 2-pyridylhydrazone 

      Schaper, KJ; Hansen, Lars Kr; Perlovich, German; Bauer-Brandl, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples 

      Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-02-18)
      Asymmetric catalysis is essential for the synthesis of chiral compounds such as pharmaceuticals, agrochemicals, fragrances, and flavors. For rational improvement of asymmetric reactions, detailed mechanistic insights are required. The usefulness of quantum mechanical (QM) studies for understanding the stereocontrol of asymmetric reactions was first demonstrated around 40 years ago, with impressive ...
    • Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes 

      Demissie, Taye Beyene; Conradie, Jeanet; Vazquez-Lima, Hugo; Ruud, Kenneth; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-12-14)
      Relativistic and nonrelativistic density functional theory calculations were used to investigate rare or nonexistent ruthenium and osmium analogues of nitrosylhemes. Strong ligand field effects and, to a lesser degree, relativistic effects were found to destabilize {RuNO}<sup>7</sup> porphyrins relative to their {FeNO}<sup>7</sup> analogues. Substantially stronger relativistic effects account for ...
    • Real-space numerical grid methods in quantum chemistry 

      Frediani, Luca; Sundholm, Dage (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-11-03)
    • A really close look at molecules 

      Svenson, Johan (Journal article; Tidsskriftartikkel, 2013)
      With a “magnifying glass”, a highly sophisticated atomic force microscope (AFM) scientists have recently developed a technique that allows single molecule visualization with atomic resolution.
    • Recombinant expression and purification of an ATP-dependent DNA ligase from Aliivibrio salmonicida 

      Williamson, Adele Kim; Pedersen, Hege (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-05)
      The genome of the psychrophilic fish-pathogen Aliivibrio salmonicida encodes a putative ATP-dependent DNA ligase in addition to a housekeeping NAD-dependent enzyme. In order to study the structure and activity of the ATP dependent ligase in vitro we have undertaken its recombinant production and purification from an Escherichia coli based expression system. Expression and purification of this ...