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| 2. |
- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 3. |
- Schander, C, 1960, et al.
(författare)
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The fauna of hydrothermal vents on the Mohn Ridge (North Atlantic)
- 2010
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Ingår i: Marine Biology Research. - 1745-1000. ; 6:2, s. 155-171
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Tidskriftsartikel (refereegranskat)abstract
- The macrofauna of the newly discovered hydrothermal vent field on the Mohn Ridge at 71 degrees N was investigated. Samples were collected during the cruise BIODEEP 2006 using the ROV 'Bathysaurus'. A total of 180 species-level taxa were identified. The region contains very few vent-endemic species, but some species of Porifera, Crustacea and Mollusca may be vent-associated. Dense aggregations of motile non-vent species such as Heliometra glacialis and Gorgonocephalus eucnemis surrounded the vent area, but the area in general only held small numbers of sedentary animals. Calcareous sponges comprised an unusually high portion of the sponge species found and they constitute one of the first pioneers among the sessile invertebrates settling on these vents. Possible explanations for the structure of the fauna in the region are discussed.
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| 4. |
- Curran, Samuel A, et al.
(författare)
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Bacteria in the Adventitia of Cardiovascular Disease Patients with and without Rheumatoid Arthritis.
- 2014
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Ingår i: PLoS ONE. - : Public Library of Science (PLoS). - 1932-6203. ; 9:5
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Tidskriftsartikel (refereegranskat)abstract
- The incidence of atherosclerosis is significantly increased in rheumatoid arthritis (RA). Infection is one factor that may be involved in the pathogenesis of both diseases. The cause of RA and atherosclerosis is unknown, and infection is one of the factors that may be involved in the pathogenesis of both diseases. The aims of this study were to identify bacteria in the aortic adventitia of patients with cardiovascular disease (CVD) in the presence and absence of RA, and to determine the effect of identified candidate pathogens on Toll-like receptor (TLR)-dependent signalling and the proinflammatory response. The aortic adventitia of 11 CVD patients with RA (RA+CVD) and 11 CVD patients without RA (CVD) were collected during coronary artery bypass graft surgery. Bacteria were detected in four samples from CVD patients and three samples from RA+CVD patients and identified by 16S rRNA gene sequencing. Methylobacterium oryzae was identified in all three RA+CVD samples, representing 44.1% of the bacterial flora. The effect of M. oryzae on TLR-dependent signalling was determined by transfection of HEK-293 cells. Although mild TLR2 signalling was observed, TLR4 was insensitive to M. oryzae. Human primary macrophages were infected with M. oryzae, and a TLDA qPCR array targeting 90 genes involved in inflammation and immune regulation was used to profile the transcriptional response. A significant proinflammatory response was observed, with many of the up-regulated genes encoding proinflammatory cytokines (IL-1α, IL-1β, IL-6, TNF-α) and chemokines (CCR7, IL-8). The aortic adventitia of CVD patients contains a wide range of bacterial species, and the bacterial flora is significantly less diverse in RA+CVD than CVD patients. M. oryzae may stimulate an proinflammatory response that may aggravate and perpetuate the pathological processes underlying atherosclerosis in RA patients.
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| 5. |
- Vinogradov, Nikolay, et al.
(författare)
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Formation and Structure of Graphene Waves on Fe(110)
- 2012
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Ingår i: Physical Review Letters. - 1079-7114 .- 0031-9007. ; 109:2
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Tidskriftsartikel (refereegranskat)abstract
- A very rich Fe-C phase diagram makes the formation of graphene on iron surfaces a challenging task. Here we demonstrate that the growth of graphene on epitaxial iron films can be realized by chemical vapor deposition at relatively low temperatures, and that the formation of carbides can be avoided in excess of the carbon-containing precursors. The resulting graphene monolayer creates a novel periodically corrugated pattern on Fe(110). Using low-energy electron microscopy and scanning tunneling microscopy, we show that it is modulated in one dimension forming long waves with a period of similar to 4 nm parallel to the [001] direction of the substrate, with an additional height modulation along the wave crests. The observed topography of the graphene/Fe superstructure is well reproduced by density functional theory calculations, and found to result from a unique combination of the lattice mismatch and strong interfacial interaction, as probed by core-level photoemission and x-ray absorption spectroscopy.
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| 6. |
- Baltussen, Rob, et al.
(författare)
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Balancing efficiency, equity and feasibility of HIV treatment in South Africa : development of programmatic guidance
- 2013
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Ingår i: Cost Effectiveness and Resource Allocation. - : BioMed Central (BMC). - 1478-7547. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- South Africa, the country with the largest HIV epidemic worldwide, has been scaling up treatment since 2003 and is rapidly expanding its eligibility criteria. The HIV treatment programme has achieved significant results, and had 1.8 million people on treatment per 2011. Despite these achievements, it is now facing major concerns regarding (i) efficiency: alternative treatment policies may save more lives for the same budget; (ii) equity: there are large inequalities in who receives treatment; (iii) feasibility: still only 52% of the eligible population receives treatment.Hence, decisions on the design of the present HIV treatment programme in South Africa can be considered suboptimal. We argue there are two fundamental reasons to this. First, while there is a rapidly growing evidence-base to guide priority setting decisions on HIV treatment, its included studies typically consider only one criterion at a time and thus fail to capture the broad range of values that stakeholders have. Second, priority setting on HIV treatment is a highly political process but it seems no adequate participatory processes are in place to incorporate stakeholders' views and evidences of all sorts.We propose an alternative approach that provides a better evidence base and outlines a fair policy process to improve priority setting in HIV treatment. The approach integrates two increasingly important frameworks on health care priority setting: accountability for reasonableness (A4R) to foster procedural fairness, and multi-criteria decision analysis (MCDA) to construct an evidence-base on the feasibility, efficiency, and equity of programme options including trade-offs. The approach provides programmatic guidance on the choice of treatment strategies at various decisions levels based on a sound conceptual framework, and holds large potential to improve HIV priority setting in South Africa.
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| 8. |
- Bonde, Jens Peter, et al.
(författare)
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Work at night and breast cancer - report on evidence-based options for preventive actions
- 2012
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Ingår i: Scandinavian Journal of Work, Environment and Health. - : Scandinavian Journal of Work, Environment and Health. - 0355-3140 .- 1795-990X. ; 38:4, s. 380-390
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Tidskriftsartikel (refereegranskat)abstract
- In 2007, the International Agency for Research on Cancer classified shift work involving circadian disruption as probably carcinogenic to humans (group 2A), primarily based on experimental and epidemiologic evidence for breast cancer. In order to examine options for evidence-based preventive actions, 16 researchers in basic, epidemiological and applied sciences convened at a workshop in Copenhagen 26-27 October 2011. This paper summarizes the evidence from epidemiological and experimental studies and presents possible recommendations for prevention of the effects of night work on breast cancer. Among those studies that quantified duration of shift work, there were statistically significant elevations in risk only after about 20 years working night shift. It is unclear from these studies whether or not there is a modest but real elevated risk for shorter durations. Hence, restriction of the total number of years working night shift could be one future preventive recommendation for shift workers. The diurnal secretion of melatonin by the pineal gland with peak in secretory activity during the night is a good biochemical marker of the circadian rhythm. Disruption of the diurnal melatonin secretion pattern can be diminished by restricting the number of consecutive night shifts. Reddish light and reduced light intensity during work at night could potentially help diminish the inhibitory activity of light with strong intensity on the melatonin secretion, but further mechanistic insight is needed before definite recommendations can be made. Earlier or more intensive mammography screening among female night shift worker is not recommended because the harm benefit ratio in this age group may not be beneficial. Preventive effects of melatonin supplementation on breast cancer risk have not been clearly documented, but may be a promising avenue if a lack of side effects can be shown even after long-term ingestion. Women with previous or current breast cancer should be advised not to work night shifts because of strong experimental evidence demonstrating accelerated tumor growth by suppression of melatonin secretion. Work during the night is widespread worldwide. To provide additional evidence-based recommendations on prevention of diseases related to night shift work, large studies on the impact of various shift schedules and type of light on circadian rhythms need to be conducted in real work environments.
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| 9. |
- de Graan, Anne-Joy M., et al.
(författare)
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Influence of Polymorphic OATP1B-Type Carriers on the Disposition of Docetaxel
- 2012
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Ingår i: Clinical Cancer Research. - 1078-0432 .- 1557-3265. ; 18:16, s. 4433-4440
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Tidskriftsartikel (refereegranskat)abstract
- Purpose: Docetaxel is extensively metabolized by CYP3A4 in the liver but mechanisms by which the drug is taken up into hepatocytes remain poorly understood. We hypothesized that (i) liver uptake of docetaxel is mediated by the polymorphic solute carriers OATP1B1 and OATP1B3 and (ii) inherited genetic defects in this process may impair systemic drug elimination.Experimental Design: Transport of docetaxel was studied in vitro using various cell lines stably transfected with OATP1B1*1A (wild-type), OATP1B1*5 [c.521T>C (V174A); rs4149056], OATP1B3, or the mouse transporter Oatp1b2. Docetaxel clearance was evaluated in wild-type and Oatp1b2-knockout mice as well as in two cohorts of patients with multiple variant transporter genotypes (n = 213).Results: Docetaxel was found to be a substrate for OATP1B1, OATP1B3, and Oatp1b2 but was not transported by OATP1B1*5. Deficiency of Oatp1b2 in mice was associated with an 18-fold decrease in docetaxel clearance (P = 0.0099), which was unrelated to changes in intrinsic metabolic capacity in mouse liver microsomes. In patients, however, none of the studied common reduced function variants in OATP1B1 or OATP1B3 were associated with docetaxel clearance (P > 0.05).Conclusions: The existence of at least two potentially redundant uptake transporters in the human liver with similar affinity for docetaxel supports the possibility that functional defects in both of these proteins may be required to confer substantially altered disposition phenotypes. In view of the established exposure-toxicity relationships for docetaxel, we suggest that caution is warranted if docetaxel has to be administered together with agents that potently inhibit both OATP1B1 and OATP1B3.
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| 10. |
- Doyle, Samuel H., et al.
(författare)
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Persistent flow acceleration within the interior of the Greenland ice sheet
- 2014
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Ingår i: Geophysical Research Letters. - 0094-8276 .- 1944-8007. ; 41:3, s. 899-905
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Tidskriftsartikel (refereegranskat)abstract
- We present surface velocity measurements from a high-elevation site located 140km from the western margin of the Greenland ice sheet, and similar to 50km into its accumulation area. Annual velocity increased each year from 51.780.01myr(-1) in 2009 to 52.920.01myr(-1) in 2012a net increase of 2.2%. These data also reveal a strong seasonal velocity cycle of up to 8.1% above the winter mean, driven by seasonal melt and supraglacial lake drainage. Sole et al. (2013) recently argued that ice motion in the ablation area is mediated by reduced winter flow following the development of efficient subglacial drainage during warmer, faster, summers. Our data extend this analysis and reveal a year-on-year increase in annual velocity above the equilibrium line altitude, where despite surface melt increasing, it is still sufficiently low to hinder the development of efficient drainage under thick ice. Key Points Ice flow in the accumulation area accelerated year-on-year between 2009 and 2012 The acceleration correlates with the inland expansion of supraglacial lakes This dynamic response contrasts with observations from the ablation zone
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