Viser treff 176-195 av 527

    • Entropy and Enzyme Catalysis 

      Åqvist, Johan; Kazemi, Masoud; Isaksen, Geir Villy; Brandsdal, Bjørn Olav (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-07)
      The role played by entropy for the enormous rate enhancement achieved by enzymes has been debated for many decades. There are, for example, several confirmed cases where the activation free energy is reduced by around 10 kcal/mol due to entropic effects, corresponding to a rate enhancement of ∼107 compared to the uncatalyzed reaction. However, despite substantial efforts from both the experimental ...
    • Enzyme-adenylate structure of a bacterial ATP-dependent DNA ligase with a minimized DNA-binding surface 

      Williamson, Adele Kim; Rothweiler, Ulli; Leiros, Hanna-Kirsti S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-11-01)
      DNA ligases are a structurally diverse class of enzymes which share a common catalytic core and seal breaks in the phosphodiester backbone of double-stranded DNA via an adenylated intermediate. Here, the structure and activity of a recombinantly produced ATP-dependent DNA ligase from the bacterium Psychromonas sp. strain SP041 is described. This minimal-type ligase, like its close homologues, ...
    • 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 ...
    • 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 objective of the experiment is to assess the efficiency of air pollutant emissions mitigation measures in improving regional-scale air quality. <br>The present paper formulates the ...
    • Evaluating the Predictivity of Virtual Screening for Abl Kinase Inhibitors to Hinder Drug Resistance 

      Gani, Osman A.B.S.M.; Narayanan, Dilip; Engh, Richard Alan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013-06-08)
      Virtual screening methods are now widely used in early stages of drug discovery, aiming to rank potential inhibitors. However, any practical ligand set (of active or inactive compounds) chosen for deriving new virtual screening approaches cannot fully represent all relevant chemical space for potential new compounds. In this study, we have taken a retrospective approach to evaluate virtual screening ...
    • Evaluation of global EMEP MSC-W (rv4.34) WRF (v3.9.1.1) model surface concentrations and wet deposition of reactive N and S with measurements 

      Ge, Yao; Heal, Mathew R; Stevenson, David S.; Wind, Peter; Vieno, Massimo (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-11-18)
      Atmospheric pollution has many profound effects on human health, ecosystems, and the climate. Of concern are high concentrations and deposition of reactive nitrogen (N<sub>r</sub>) species, especially of reduced N (gaseous NH<sub>3</sub>, particulate NH<sub>4</sub> <sup>+</sup>). Atmospheric chemistry and transport models (ACTMs) are crucial to understanding sources and impacts of N<sub>r</sub> ...
    • Evolution of β-lactamase-mediated cefiderocol resistance 

      Frøhlich, Christopher; Sørum, Vidar; Tokuriki, Nobuhiko; Johnsen, Pål Jarle; Samuelsen, Ørjan (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-07-11)
      Background: Cefiderocol is a novel siderophore β-lactam with improved hydrolytic stability toward β-lactamases, including carbapenemases, achieved by combining structural moieties of two clinically efficient cephalosporins, ceftazidime and cefepime. Consequently, cefiderocol represents a treatment alternative for infections caused by MDR Gram-negatives.<p> <p>Objectives: To study the role of ...
    • Evolution of β-lactamases and enzyme promiscuity 

      Fröhlich, Christopher; Chen, John Z; Gholipour, Sevan; Erdogan, Ayse N; Tokuriki, Nobuhiko (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-06-08)
      β-Lactamases represent one of the most prevalent resistance mechanisms against β-lactam antibiotics. Beyond their clinical importance, they have also become key models in enzymology and evolutionary biochemistry. A global understanding of their evolution and sequence and functional diversity can therefore aid a wide set of different disciplines. Interestingly, β-lactamases have evolved multiple times ...
    • Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple 

      Knecht, Stefan; Repisky, Michal; Jensen, Hans Jørgen Aagaard; Saue, Trond (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-09-19)
      Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic and spin–orbit two-electron picture-change effects (PCEs) arising within an exact two-component (X2C) Hamiltonian framework. Both approaches, dubbed amfX2C and e(xtended)amfX2C, allow us ...
    • Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost 

      Konecny, Lukas; Komorovsky, Stanislav; Vicha, Jan; Ruud, Kenneth; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-02-01)
      X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due to scalar (SC) and spin–orbit (SO) relativistic effects, in particular near L and M absorption edges. While full four-component (4c) calculations of ...
    • Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation 

      Repisky, Michal; Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)
      We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear-response TDDFT approach (LR-TDDFT), the RT-TDDFT approach performs an explicit time propagation of the Dirac–Kohn–Sham density matrix, offering the possibility to simulate molecular spectroscopies involving ...
    • Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes 

      Demissie, Taye Beyene; Kostenko, Nataliya; Komorovsky, Stanislav; Repisky, Michal; Isaksson, Johan; Bayer, Annette; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-24)
      We present a theoretical and experimental study of the structure and nuclear magnetic resonance (NMR) parameters of the pentacarbonyltungsten complexes of η<sup>1</sup>-2-(trimethylstannyl)-4,5-dimethylphosphinine, η<sup>2</sup>-norbornene, and imidazolidine-2-thione. The three complexes have a pseudo-octahedral molecular structure with the six ligands bonded to the tungsten atom. The η<sup>1</sup ...
    • 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, ...
    • Exploring the role of L209 residue in the active site of NDM-1 a metallo-β-lactamase 

      Marcoccia, Francesca; Leiros, Hanna-Kirsti S.; Aschi, Massimiliano; Amicosante, Gianfranco; Perilli, Mariagrazia (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-01-02)
      Background:<br> New Delhi Metallo-β-Lactamase (NDM-1) is one of the most recent additions to the β-lactamases family. Since its discovery in 2009, NDM-1 producing Enterobacteriaceae have disseminated globally. With few effective antibiotics against NDM-1 producers, there is an urgent need to design new drug inhibitors through the help of structural and mechanistic information available from ...
    • Exploring the transcriptome of luxI- and ΔainS mutants and the impact of N-3-oxo-hexanoyl-L- and N-3-hydroxy- decanoyl-L-homoserine lactones on biofilm formation in Aliivibrio salmonicida 

      Khider, Miriam; Hansen, Hilde; Hjerde, Erik; Johansen, Jostein A; Willassen, Nils Peder (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-04-30)
      <i>Background</i>: Bacterial communication through quorum sensing (QS) systems has been reported to be important in coordinating several traits such as biofilm formation. In <i>Aliivibrio salmonicida</i> two QS systems the LuxI/R and AinS/R, have been shown to be responsible for the production of eight acyl-homoserine lactones (AHLs) in a cell density dependent manner. We have previously ...
    • Expression profiling reveals Spot 42 small RNA as a key regulator in the central metabolism of Aliivibrio salmonicida 

      Hansen, Geir Åsmund; Ahmad, Rafi; Hjerde, erik; Fenton, Christopher Graham; Willassen, Nils Peder; Haugen, Peik (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)
      Spot 42 was discovered in Escherichia coli nearly 40 years ago as an abundant, small and unstable RNA. Its biological role has remained obscure until recently, and is today implicated in having broader roles in the central and secondary metabolism. Spot 42 is encoded by the spf gene. The gene is ubiquitous in the Vibrionaceae family of gamma-proteobacteria. One member of this family, Aliivibrio ...
    • Extreme Scalability of DFT-based QM/MM MD Simulations Using MiMiC 

      Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin Peter; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-09-09)
      We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting both distributed- and shared-memory strategies. Here, we use the efficient CPMD ...
    • Facile Supramolecular Engineering of Porphyrin cis Tautomers: The Case of β-Octabromo-meso-tetraarylporphyrins 

      Thomas, Kolle E.; Slebodnick, Carla; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-04-02)
      A porphyrin cis tautomer, where the two central NH protons are on adjacent pyrrole rings, has long been invoked as an intermediate in porphyrin tautomerism. Only recently, however, has such a species been isolated and structurally characterized. Thus, single-crystal X-ray structure determinations of two highly saddled free-base porphyrins, β-heptakis(trifluoromethyl)-meso-tetrakis(p-fluorophenyl)porphyrin, ...
    • FAIR+E pathogen data for surveillance and research: lessons from COVID-19 

      Neves, Aitana; Cuesta, Isabel; Hjerde, Erik; Klemetsen, Terje; Salgado, David; van Helden, Jacques; Rahman, Nadim; Fatima, Nazeefa; Karathanasis, Nestoras; Zmora, Pawel; Åkerström, Wolmar Nyberg; Grellscheid, Sushma Nagaraja; Waheed, Zahra; Blomberg, Niklas (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-11-21)
      The COVID-19 pandemic has exemplified the importance of interoperable and equitable data sharing for global surveillance and to support research. While many challenges could be overcome, at least in some countries, many hurdles within the organizational, scientific, technical and cultural realms still remain to be tackled to be prepared for future threats. We propose to (i) continue supporting global ...
    • Features and structure of a cold active N-acetylneuraminic acid lyase 

      Gurung, Man Kumari; Altermark, Bjørn; Helland, Ronny; Smalås, Arne O.; Ræder, Inger Lin Uttakleiv (Journal article; Peer reviewed, 2019-06-11)
      N-acetylneuraminate lyases (NALs) are enzymes that catalyze the reversible cleavage and synthesis of sialic acids. They are therefore commonly used for the production of these high-value sugars. This study presents the recombinant production, together with biochemical and structural data, of the NAL from the psychrophilic bacterium Aliivibrio salmonicida LFI1238 (AsNAL). Our characterization shows ...