Nye registreringer

  • Characterization of a neuraminic acid synthase from the psychrophilic organism Moritella viscosa 

    Berg, Tor Olav (Master thesis; Mastergradsoppgave, 2013-05-15)
    Sialic acids are family of nine carbon α-keto acids found to have important roles mammals and bacteria. They are negatively charged sugars which have found to play critical roles in the cognitive development, as well as ...
  • EURODELTA-Trends, a multi-model experiment of air quality hindcast in Europe over 1990-2010 

    Colette, Augustin; Andersson, Camilla; Manders, Astrid; Mar, Kathleen; Mircea, Mihaela; Pay, Maria-Teresa; Raffort, Valentin; Tsyro, Svetlana G.; Cuvelier, Cornelius; Adani, Mario; Bessagnet, Bertrand; Bergström, Robert; Briganti, Gino; Butler, Tim; Cappelletti, Andrea; Couvidat, Florian; D'Isidoro, Massimo; Doumbia, Thierno; Fagerli, Hilde; Granier, Claire; Heyes, Chris; Klimont, Zig; Ojha, Narendra; Otero, Noelia; Schaap, Martijn; Sindelarova, Katarina; Stegehuis, Annemiek I.; Roustan, Yelva; Vautard, Robert; Van Meijgaard, Erik; Garcia Vivanco, Marta; Wind, Peter Ariaan (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-09-05)
    The EURODELTA-Trends multi-model chemistry-transport experiment has been designed to facilitate a better understanding of the evolution of air pollution and its drivers for the period 1990–2010 in Europe. The main ...
  • Metallo-β-lactamase inhibitors by bioisosteric replacement: preparation, activity and binding 

    Skagseth, Susann; Akhter, Sundus; Paulsen, Marianne H; Muhammad, Zeeshan; Samuelsen, Ørjan; Leiros, Hanna-Kirsti S.; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-14)
    Bacterial resistance is compromising the use of β-lactam antibiotics including carbapenems. The main resistance mechanism against β-lactams is hydrolysis of the β-lactam ring mediated by serine- or metallo-β-lactamases ...
  • Energetics of saddling versus ruffling in metalloporphyrins: Unusual ruffled dodecasubstituted porphyrins 

    Conradie, Jeanet; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-13)
    Presented herein is a first major density functional theory (BP86/D3/STO-TZ2P) survey of the energetics of saddling versus ruffling for a wide range of dodecasubstituted metalloporphyrins with M = Ni, Cu, Zn, Pd, and Pt. ...
  • Simultaneous electrodialytic removal of PAH, PCB, TBT and heavy metals from sediments 

    Pedersen, Kristine; Lejon, Tore; Jensen, Pernille E.; Ottosen, Lisbeth M. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-29)
    Contaminated sediments are remediated in order to protect human health and the environment, with the additional benefit of using the treated sediments for other activities. Common for many polluted sediments is the ...
  • Structural insight into a CE15 esterase from the marine bacterial metagenome 

    De Santi, Concetta; Gani, Osman A. B. S. M.; Helland, Ronny; Williamson, Adele Kim (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-12-08)
    The family 15 carbohydrate esterase (CE15) MZ0003, which derives from a marine Arctic metagenome, has a broader substrate scope than other members of this family. Here we report the crystal structure of MZ0003, which reveals ...
  • Data driven polypharmacological drug design for lung cancer: analyses for targeting ALK, MET, and EGFR 

    Narayanan, Dilip; Gani, Osman; Gruber, Franz; Engh, Richard Alan (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-04)
    Drug design of protein kinase inhibitors is now greatly enabled by thousands of publicly available X-ray structures, extensive ligand binding data, and optimized scaffolds coming off patent. The extensive data begin to ...
  • Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials 

    Morello, Glenn Robert (Journal article; Tidsskriftartikkel, 2017-05-02)
    Accurate prediction of triplet excitation energies for transition metal complexes has proven to be a difficult task when confronted with a variety of metal centers and ligand types. Specifically, phosphorescent transition ...
  • β-Octabromo- and β-Octakis(trifluoromethyl)isocorroles: New Sterically Constrained Macrocyclic Ligands 

    Kolle, Ekaney Thomas; Beavers, Christine M.; Gagnon, Kevin J.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-05-26)
    Presented herein is a study of the acid-induced demetalation of two sterically hindered copper corroles, Cu b-octabromomeso-triphenylcorrole (Cu[Br8TPC]) and b-octakis(trifluoromethyl)-meso-tris(p-methoxyphenyl)corrole ...
  • One-Pot Synthesis of a bis-Pocket Corrole through a 14-fold Bromination Reaction. 

    Norheim, Hans-Kristian; Schneider, Christian; Gagnon, Kevin J.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-14)
    A one-pot protocol, effecting 14-fold bromination with elemental bromine, has afforded copper β-octabromo-meso-tris (2,6-dibromo-3,5-dimethoxyphenyl) corrole, a new bis-pocket metallocorrole. The Cu complex underwent smooth ...
  • Dynamical models of mutated chronic myelogenous leukemia cells for a postimatinib treatment scenario: Response to dasatinib or nilotinib therapy 

    Woywod, Clemens Joachim; Gruber, Franz; Engh, Richard Alan; Flå, Tor (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-05)
    Targeted inhibition of the oncogenic BCR-ABL1 fusion protein using the ABL1 tyrosine kinase inhibitor imatinib has become standard therapy for chronic myelogenous leukemia (CML), with most patients reaching total and durable ...
  • A comparative study of cold-and warmadapted Endonucleases A using sequence analyses and molecular Dynamics simulations 

    Michetti, Davide; Brandsdal, Bjørn Olav; Bon, Davide; Isaksen, Geir Villy; Tiberti, Matteo; Papaleo, Elena (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-13)
    The psychrophilic and mesophilic endonucleases A (EndA) from Aliivibrio salmonicida (VsEndA) and Vibrio cholera (VcEndA) have been studied experimentally in terms of the biophysical properties related to thermal adaptation. ...
  • Structure and function of a CE4 deacetylase isolated from a marine environment 

    Tuveng, Tina Rise; Rothweiler, Ulli; Udatha, D.B.R.K. Gupta; Vaaje-Kolstad, Gustav; Smalås, Arne O.; Eijsink, Vincent (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-11-06)
    Chitin, a polymer of β(1–4)-linked N-acetylglucosamine found in e.g. arthropods, is a valuable resource that may be used to produce chitosan and chitooligosaccharides, two compounds with considerable industrial and biomedical ...
  • 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-quadrupo ...
  • Channel interference in multiphoton absorption 

    Alam, MD Mehboob; Beerepoot, Maarten; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-06-30)
    We extend the theory of channel interference to higher-order multiphoton absorption processes. We derive an explicit expression for channel interference in a three-photon absorption process and propose a general scheme for ...
  • Structure, activity and thermostability investigations of OXA-163, OXA-181 and OXA-245 using biochemical analysis, crystal structures and differential scanning calorimetry analysis 

    Lund, Bjarte Aarmo; Thomassen, Ane Molden; Carlsen, Trine Josefine Olsen; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017)
    The first crystal structures of the class D β-lactamases OXA-181 and OXA-245 were determined to 2.05 and 2.20 Å resolution, respectively; in addition, the structure of a new crystal form of OXA-163 was resolved to 2.07 Å ...
  • One‐Pot Synthesis of a bis‐Pocket Corrole through a 14‐fold Bromination Reaction 

    Norheim, Hans-Kristian; Schneider, Christian; Gagnon, Kevin J.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-14)
    A one-pot protocol, effecting 14-fold bromination with elemental bromine, has afforded copper beta-octabromo-meso-tris(2,6-dibromo-3,5-dimethoxyphenyl)corrole, a new bis-pocket metallocorrole. The Cu complex underwent ...
  • The Dalton quantum chemistry program system 

    Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-05)
    Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and ...
  • A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation 

    Hopmann, Kathrin Helen; Morello, Glenn Robert (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-24)
    Iron-PNP pincer complexes are efficient catalysts for the hydrogenation of aldehydes and ketones. A variety of hydrogenation mechanisms have been proposed for these systems, but there appears to be no clear consensus ...
  • Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties 

    Beerepoot, Maarten; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel, 2016-03-03)
    We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic ...

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