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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 ... -
Vertical Diversity-Oriented Synthesis with Dibenzylideneacetones. Multivariate Optimization and Diversity Exploration.
(Master thesis; Mastergradsoppgave, 2015-05-18)DOS was planned from dibenzylideneacetone to generate compound library with structural diversity, which can undergo further transformations. In the presented work, dibenzylideneacetone was cyclized under Robinson Annulation reaction. The resulting cyclization product was optimized using Multivariate response surface method. Response surface analysis helped to determine both significant variables ... -
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 ... -
On the Synthesis of Breitfussins. Toward the total synthesis of Breitfussin A and analogues
(Master thesis; Mastergradsoppgave, 2014-05)The Breitfussins are a series of closely related heterocyclic compounds originated from the marine organism Thelia Breitfussi. The core is a 5(indol-3-yl)-2-(pyrrol-2-yl)oxazole, which has not been observed prior to its isolation in 2007. The divergence of the Breitfussins lies in the halogenation pattern and methoxy substitution. Breitfussin A is of synthetic interest because of its novel structural ... -
MD simulations reveal how synthetic antimicrobial peptides interact with membrane models
(Master thesis; Mastergradsoppgave, 2014-12-17)Since the discovery of antibiotics the extensive use in health care and agriculture has led to the development of resistant bacterial strains. Antimicrobial peptides (AMPs) exists in nature where they are believed to play an important role in the innate immune system in vertebrates. Due to their antibacterial properties and apparent ability to elicit very low bacterial resistance, researchers have ... -
Target characterization and ligand design directed at deoxyuridine 5'-triphospate nucleotidohydrolase
(Master thesis; Mastergradsoppgave, 2014-07-01)dUTPase is an important enzyme in DNA metabolism. It can be thought of as a gate keeper for apoptosis and is therefore an attractive target when trying to kill malign cells which cause disease in the human body. dUTPase has been found to be an important drug target in diseases such as cancer and malaria, to mention two. Due to problems with drug resistance in existing treatments, the search for new ... -
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) -
MutT from the fish pathogen Aliivibrio salmonicida is a cold active nucleotide pool sanitization enzyme with an unexpected high thermostability
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015) -
A Synergy of Artificial Bee Colony and Genetic Algorithms to Determine the Parameters of the Σ-Gram Distance
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014)In a previous work we presented the Σ-gram distance that computes the similarity between two sequences. This distance includes parameters that we calculated by means of an optimization process using artificial bee colony. In another work we showed how population-based bio-inspired algorithms can be sped up by applying a method that utilizes a pre-initialization stage to yield an optimal initial ... -
Parameter-Free Extended Edit Distance
(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 ...
