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norskBlar i tittel Artikler, rapporter og annet (kjemi)
Viser treff 28-47 av 527
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Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-01-09)We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density-functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron ... -
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
(Journal article; Tidsskriftartikkel; Peer reviewed, 2013)The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and ... -
Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
(Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-12)We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li0 and Li+ intercalation in ... -
Anomalous dispersion analysis of inhibitor flexibility : a case study of the kinase inhibitor H-89
(Journal article; Tidsskriftartikkel; Peer reviewed, 2012)With its ability to show the interactions between drug-target proteins and small-molecule ligands, X-ray crystallography is an essential tool in drug-discovery programmes. However, its usefulness can be limited by crystallization artifacts or by the data resolution, and in particular when assumptions of unimodal binding (and isotropic motion) do not apply. Discrepancies between the modelled crystal ... -
Anomalous phosphorescence from an organometallic white-light phosphor
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-09-25)We report theoretical results on the possible violation of Kasha’s rule in the phosphorescence process of (acetylacetonato)bis(1-methyl-2-phenylimidazole)iridium(III), and show that the anomalous emission from both the T1 and T2 states is key to its white-light phosphorescence. This analysis is supported by the calculated Boltzmann-averaged phosphorescence lifetime of 2.21 μs, estimated including ... -
Anti-Colonization Effect of Au Surfaces with Self-Assembled Molecular Monolayers Functionalized with Antimicrobial Peptides on S. epidermidis
(Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-10)Medical devices with an effective anti-colonization surface are important tools for combatting healthcare-associated infections. Here, we investigated the anti-colonization efficacy of antimicrobial peptides covalently attached to a gold model surface. The gold surface was modified by a self-assembled polyethylene glycol monolayer with an acetylene terminus. The peptides were covalently connected ... -
Anti-proliferative activity of a novel tricyclic triterpenoid acid from Commiphora africana resin against four human cancer cell lines
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-03-17)Myrrh, a resin derived from the damaged bark of Commiphora genus, has traditionally been used for treatment of various human diseases, such as amenorrhea, ache, tumors, fever, and stomach pains. In spite of this widespread use of the myrrh in Ethiopia, the pharmacological activity and chemical composition have not been studied in detail. A new tricyclic triterpene acid (3S,4S,14S,7E,17E,21Z)-3, ... -
Antibiotikaresistent - hva nå?
(Conference object; Konferansebidrag, 2010-09-02) -
Antimicrobial activity of amphipathic α,α-disubstituted β-amino amide derivatives against ESBL–CARBA producing multi-resistant bacteria; effect of halogenation, lipophilicity and cationic character
(Journal article; Tidsskriftartikkel; Peer reviewed, 2019-09-06)The rapid emergence and spread of multi-resistant bacteria have created an urgent need for new antimicrobial agents. We report here a series of amphipathic α,α-disubstituted β-amino amide derivatives with activity against 30 multi-resistant clinical isolates of Gram-positive and Gram-negative bacteria, including isolates with extended spectrum β-lactamase – carbapenemase (ESBL-CARBA) production. A ... -
Application of Silicon-Initiated Water Splitting for the Reduction of Organic Substrates
(Journal article; Tidsskriftartikkel; Peer reviewed, 2018-04-06)The use of water as a donor for hydrogen suitable for the reduction of several important classes of organic compounds is described. It is found that the reductive water splitting can be promoted by several metalloids among which silicon shows the best efficiency. The developed methodologies were applied for the reduction of nitro compounds, N‐oxides, sulfoxides, alkenes, alkynes, hydrodehalogenation ... -
The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-02-21)Chromatin post‐translational modifications are thought to be important for epigenetic effects on gene expression. Methylation of histone N‐terminal tail lysine residues constitutes one of many such modifications, executed by families of histone lysine methyltransferase (HKMTase). One such protein is ASHH2 from the flowering plant <i>Arabidopsis thaliana</i>, equipped with the interaction domain, CW, ... -
Arctic marine bacteria for bioplastic production
(Conference object; Konferansebidrag, 2018)<p>Oil-based plastic production now exceeds 330 Mt annually1 and poses a major environmental problem. Polyhydroxyalkanoates (PHA) is a group of bioplastic polyesters that can replace oil-based plastics in many applications, but economic costs are higher and industrial-scale production still limited. PHA is produced naturally by diverse groups of bacteria and stored intracellularly as hydrophobic ... -
Arctic, marine bacteria and their ability to produce polyhydroxyalkonates (PHAs) using underexploited biomass as nutrient source
(Conference object; Konferansebidrag, 2017)<p>In this project we are studying marine bacteria and their ability to produce polyhydroxyalkonates (PHAs), a fully biodegradable polyester known as bioplastic. Bioplastics can replace petroleum-based plastics in many applications. PHAs accumulate as intracellular carbon and energy storages when the bacteria grow in an environment with nutrient imbalance. The monomeric building blocks in the PHA ... -
ASM Microbe 2016
(Journal article; Tidsskriftartikkel, 2016-09-12) -
The autoinducer synthases LuxI and AinS are responsible for temperature-dependent AHL production in the fish pathogen Aliivibrio salmonicida
(Journal article; Tidsskriftartikkel, 2015-03-24)Background: Quorum sensing (QS) is a cell-to-cell communication system used by bacteria to regulate activities such as virulence, bioluminescence and biofilm formation. The most common QS signals in Gram-negative bacteria are N-acyl-homoserine lactones (AHLs). Aliivibrio salmonicida is the etiological agent of cold water vibriosis in Atlantic salmon, a disease which occurs mainly during seasons ... -
Automatisk rettet eksamen i generell kjemi
(Conference object; Konferansebidrag, 2023-03)En god avsluttende eksamen vurderer i hvilken grad intendert læringsutbytte har blitt oppnådd på en nøye, objektiv og reproduserbar måte. Det er imidlertid lite tilfredsstillende hvis en faglærer bruker mye tid på vurdering avlæring framfor vurdering forlæring underveis i semesteret. Derfor kan det være attraktivtå utforske muligheter med en digital automatisk rettet ... -
An averaged polarizable potential for multiscale modeling in phospholipid membranes
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-03)A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoyl-sn-glycerol-3-phospho-L-serine given their common use both in experimental and computational ... -
Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
(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 solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use ... -
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-02-07)QM/MM calculations of electronic excitations with diffuse basis sets often have large errors due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the electrons by the environment has to be included to avoid this. We propose transferable atomic all-electron pseudopotentials that can readily be combined with most MM force fields to avoid electron spill-out. QM/MM excitation ... -
Azulicorrole
(Journal article; Tidsskriftartikkel; Peer reviewed, 2019-04-12)Acid-catalyzed condensation of pyrrole, 4-trifluoromethylbenzaldehyde, and azulene, followed by DDQ oxidation, has resulted in the isolation of the novel macrocycle azulicorrole, arguably the first example of a carbacorrole aside from N-confused corrole. Despite poor yields (<1%), the free ligand could be structurally characterized and converted to the formal Cu(III) and Au(III) derivatives, of which ...
