Now showing items 1-20 of 518

    • 1H, 13C, 15N resonance assignment of the apo form of the small, chitin-active lytic polysaccharide monooxygenase JdLPMO10A from Jonesia denitrificans 

      Christensen, Idd Andrea; Eijsink, Vincent; Aachmann, Finn Lillelund; Courtade, Gaston (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-11-19)
      The lytic polysaccharide monooxygenase <i>Jd</i>LPMO10A is the N-terminal domain of the multimodular protein Jd1381. The isolated <i>Jd</i>LPMO10A domain is one of the smallest chitin-active lytic polysaccharide monooxygenases known to date with a size of only 15.5 kDa. <i>Jd</i>LPMO10A is a copper-dependent oxidative enzyme that depolymerizes chitin by hydroxylating the C1 carbon in the glycosidic ...
    • 2-Chloro-2-phenylethylammonium chloride 

      Lejon, Tore Sigvard; Ingebrigtsen, Truls Erik; Hansen, Lars Kr (Journal article; Tidsskriftartikkel; Peer reviewed, 2006)
    • 2.09 Å resolution structure of E. coli HigBA toxin-antitoxin complex reveals an ordered DNA-binding domain and intrinsic dynamics in antitoxin 

      Jadhav, Pankaj; Sinha, Vikrant; Chugh, Saurabh; Kotyada, Chaithanya; Bachhav, Digvijay; Singh, Ramandeep; Rothweiler, Ulli; Singh, Mahavir (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-10-29)
      The toxin–antitoxin (TA) systems are small operon systems that are involved in important physiological processes in bacteria such as stress response and persister cell formation. Escherichia coli HigBA complex belongs to the type II TA systems and consists of a protein toxin called HigB and a protein antitoxin called HigA. The toxin HigB is a ribosome-dependent endoribonuclease that cleaves the ...
    • 3,4-Dihydroquinoxalin-2-ones: recent advances in synthesis and bioactivities 

      Kristoffersen, Tone; Hansen, Jørn H. (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-26)
      A summary of recent synthesis approaches to 3,4-dihydroquinoxaline-2-ones is discussed herein along with highlights of biological activity. The synthetic approaches include access to enantiopure heterocycles from chiral pool amino acids via coupling/cyclization, Michael addition/cyclization cascades, 3,3-disubstituted systems from multicomponent couplings, Bargellini reaction or photochemical ...
    • 3-(Acetylamino)benzoic acid 

      Hansen, Lars Kr; Perlovich, German; Bauer-Brandl, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • (3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-2-phenyl-4,6-methano-1,3,2-benzodioxaborole 

      Lejon, Tore; Gozhina, Olga Vladimirovna; Khrustalev, Victor N. (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      The molecule of the title compound, C16H21BO2, comprises a chiral fused tricyclic system containing five-membered (1,3,2-dioxaborolane), six-membered (cyclohexane) and four-membered (cyclobutane) rings. The 1,3,2-dioxaborolane ring is almost planar (r.m.s. deviation = 0.035 Å), and the syn H and Me substituents at this ring are in an eclipsed conformation. The cyclohexane and cyclobutane rings adopt ...
    • 4-Hydroxybenzamide 

      Hansen, Lars Kr; Perlovich, German; Bauer-Brandl, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • 7-Azathieno[2,3-c] cinnoline 

      Hansen, Lars Kr; Stockmann, V; Fiksdahl, A (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • 7-azathieno[3,2-c]cinnoline 

      Stockmann, V; Hansen, Lars Kr; Fiksdahl, A (Journal article; Tidsskriftartikkel; Peer reviewed, 2007)
    • Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W 

      Ruud, Kenneth; Demissie, Taye Beyene; Jaszunski, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Ab initio studies of two pyrimidine derivatives as possible photo-switch systems 

      Csehi, András; Woywod, Clemens Joachim; Halász, Gábor J.; Vibok, Agnes (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The six lowest lying electronic singlet states of 8-(pyrimidine-2-yl)quinolin-ol and 2-(4-nitropyrimidine-2- yl)ethenol have been studied theoretically using the complete active space self-consistent-field (CASSCF) and Møller-Plesset second-order perturbation theory (MP2) methods. Both molecules can be viewed as consisting of a frame and a crane component. As a possible mechanism for the excited-state ...
    • Ab initio wavefunctions in bioinorganic chemistry : more than a succes d'estime? 

      Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)
      Dedicated to the memory of Björn Roos (1937–2010), one of the fathers of modern multiconfigurational quantum chemistry, who also cared deeply about chemical applications, and a fun and inspiring friend to countless theoretically oriented chemists.
    • Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X= 19F, 35Cl, 79Br and 127I) 

      Demissie, Taye Beyene; Jaszuński, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-10-28)
      We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...
    • Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations 

      Wilkins, Ryan Scott; Lund, Bjarte Aarmo; Isaksen, Geir Villy; Åqvist, Johan Lennart Gösta; Brandsdal, Bjørn Olav (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-12-19)
      Chorismate mutase (CM) enzymes have long served as model systems for benchmarking new methods and tools in computational chemistry. Despite the enzymes’ prominence in the literature, the extent of the roles that activation enthalpy and entropy play in catalyzing the conversion of chorismate to prephenate is still subject to debate. Knowledge of these parameters is a key piece in fully understanding ...
    • 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 metal light emitters, typically based on iridium or platinum, often give calculated results of varying accuracy when compared to experimentally determined T1 emission values. ...
    • Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy 

      Moitra, Torsha; Konecny, Lukas; Kadek, Marius; Rubio, Angel; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-02-09)
      First principles theoretical modeling of out-of-equilibrium processes observed in attosecond pump–probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, especially for heavy elements and/or core excitations containing fingerprints of scalar and spin–orbit relativistic effects. To address this, we formulate a methodology for simulating TAS within ...
    • Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory 

      Konecny, Lukas; Vicha, Jan; Komorovsky, Stanislav; Ruud, Kenneth; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-27)
      The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac–Coulomb Hamiltonian-based linear damped response time-dependent density functional theory (4c-DR-TDDFT) calculates spectra directly for a selected frequency ...
    • An Acylation-Finkelstein Approach to Radioiodination of Bioactives: The Role of Amide Group Anchimeric Assistance 

      Fjellaksel, Richard; Dugalic, Damir; Demissie, Taye Beyene; Riss, Patrick; Hjelstuen, Ole Kristian; Sundset, Rune; Hansen, Jørn H (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-28)
      Herein, we report a straightforward sequential acylation‐Finkelstein approach to achieve iodination of amine containing bioactives. The utility was demonstrated by successful radiolabelling with <sup>123</sup>I in high radiochemical yield. Moreover, microwave‐assisted Finkelstein reaction can be employed to enhance conversion and reaction rates to obtain the desired iodides. The method is of interest ...
    • Adaptive order polynomial algorithm in a multi-wavelet representation scheme 

      Durdek, Antoine Pacifique Romain; Jensen, Stig Rune; Juselius, Jonas; Wind, Peter; Flå, Tor; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • Aldol condensations on a 3-alkylidene-2,5-diketopiperazine - synthesis of two marine natural products 

      Fairhurst, Magnus John E.; Muhammad, Zeeshan; Haug, Bengt Erik; Bayer, Annette (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-06)
      The synthesis of two marine natural products containing a 3-alkylidene-6-arylidene-2,5-diketopiperazine scaffold by employing two consecutive aldol condensations starting with 1,4-diacetyl-2,5-diketopiperazine is reported. The target compounds contain a phenol or an imidazole group as aryl substituents, respectively, and suitable conditions for the aldol condensation of 1-acyl-3-alkylidene-2,5-dik ...