Artikler, rapporter og annet (kjemi): Recent submissions
Now showing items 461-480 of 538
-
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-08-07)The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin–orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation ... -
Real-space numerical grid methods in quantum chemistry
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-11-03) -
Degradation of oil products in a soil from a Russian Barents hot‑spot during electrodialytic remediation
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-02-24)A highly oil-polluted soil from Krasnoe in North-West Russia was used to investigate the degradation of organic pollutants during electrodialytic remediation. Removal efficiencies were up to 70 % for total hydrocarbons (THC) and up to 65 % for polyaromatic hydrocarbons (PAH). Relatively more of the lighter PAH compounds and THC fractions were degraded. A principal component analysis (PCA) revealed ... -
Note: Derivation of two-photon circular dichroism - Addendum to "two-photon circular dichroism" [J. Chem. Phys. 62, 1006 (1975)]
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-09-02)This addendum shows the detailed derivation of the fundamental equations for two-photon circular dichroism which are given in a very condensed form in the original publication [I. Tinoco, J. Chem. Phys. 62, 1006 (1975)]. In addition, some minor errors are corrected and some of the derivations in the original publication are commented. -
Structure determination of uracil-DNA N-glycosylase from Deinococcus radiodurans in complex with DNA
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-10-01) -
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-27)The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the underlying boundary integral equations depend on singular, long-range operators. The parametrization of the cavity boundary should be molecular- ... -
Complete genome sequence of Vibrio anguillarum strain NB10, a virulent isolate from the Gulf of Bothnia
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-09-02)Vibrio anguillarum causes a fatal hemorrhagic septicemia in marine fish that leads to great economical losses in aquaculture world-wide. Vibrio anguillarum strain NB10 serotype O1 is a Gram-negative, motile, curved rod-shaped bacterium, isolated from a diseased fish on the Swedish coast of the Gulf of Bothnia, and is slightly halophilic. Strain NB10 is a virulent isolate that readily colonizes ... -
Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density ... -
Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-08-27)We present a parallel and linear scaling implementation of the calculation of the electrostatic potential arising from an arbitrary charge distribution. Our approach is making use of the multi-resolution basis of multiwavelets. The potential is obtained as the direct solution of the Poisson equation in its Green’s function integral form. In the multiwavelet basis, the formally non local ... -
Co-cultivation and transcriptome sequencing of two co-existing fish pathogens Moritella viscosa and Aliivibrio wodanis
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-06-10)Background: Aliivibrio wodanis and Moritella viscosa have often been isolated concurrently from fish with winterulcer disease. Little is known about the interaction between the two bacterial species and how the presence of one bacterial species affects the behaviour of the other. Results: The impact on bacterial growth in co-culture was investigated in vitro, and the presence of A. wodanis has an ... -
Platinum Corroles
(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. -
The complex structures of isocitrate dehydrogenase from Clostridium thermocellum and Desulfotalea psychrophila support a new active site locking mechanism
(Journal article; Tidsskriftartikkel; Peer reviewed, 2012-07-07)Isocitrate dehydrogenase (IDH) catalyzes the oxidative NAD(P)+ -dependent decarboxylation of isocitrate into a-ketoglutarate and CO2 and is present in organisms spanning the biological range of temperature. We have solved two crystal structures of the thermophilic Clostridium thermocellum IDH (CtIDH), a native open apo CtIDH to 2.35 Å and a quaternary complex of CtIDH with NADP+ , isocitrate and ... -
Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein
(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 ... -
Synthetic cationic antimicrobial peptides bind with their hydrophobic parts to drug site II of human serum albumin
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
Impacts of climate and emission changes on nitrogen deposition in Europe: A multi-model study
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
High quality draft genome sequence of Streptomyces sp. strain AW19M42 isolated from a sea squirt in Northern Norway
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
Isolation and Characterization of Anti-Adenoviral Secondary Metabolites from Marine Actinobacteria
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
Protein surface softness is the origin of enzyme cold-adaptation of trypsin
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
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
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
CorA is a copper repressible surface-associated copper(I)-binding protein produced in Methylomicrobium album BG8
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014)