372 research outputs found
Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism
We implemented a rotationally-invariant Hubbard U extension to
density-functional theory in the Car-Parrinello molecular dynamics framework,
with the goal of bringing the accuracy of the DFT+U approach to
finite-temperature simulations, especially for liquids or solids containing
transition-metal ions. First, we studied the effects on the Hubbard U on the
static equilibrium structure of the hexa-aqua ferrous and ferric ions, and the
inner-sphere reorganization energy for the electron-transfer reaction between
aqueous ferrous and ferric ions. It is found that the reorganization energy is
increased, mostly as a result of the Fe-O distance elongation in the hexa-aqua
ferrous ion. Second, we performed a first-principles molecular dynamics study
of the solvation structure of the two aqueous ferrous and ferric ions. The
Hubbard term is found to change the Fe-O radial distribution function for the
ferrous ion, while having a negligible effect on the aqueous ferric ion.
Moreover, the frequencies of vibrations between Fe and oxygen atoms in the
first-solvation shell are shown to be unaffected by the Hubbard corrections for
both ferrous and ferric ions.Comment: 13 pages, 2 figures, 1 table. Submitted to Journal of
Electroanalytical Chemistr
Children's Use of Electronic Games: Choices of Game Mode and Challenge Levels
Introduction. Interactive electronic games are popular and are believed to contribute to physical activity accrual. The purpose of this study was to examine children's electronic game use during conditions in which they had free access to selecting interactive and seated screen-based versions of electronic games and during the interactive versions had free choice in making adjustments to the activity intensity. Methods. We systematically observed 60 Hong Kong primary school children during two 60-minute game sessions while simultaneously recording their game mode choices and physical activity levels using SOFIT (System for Observing Fitness Instruction Time). Results. When given free choice, children spent more than half of their available time participating in interactive versions of games. These versions of games provided significantly more moderate-to-vigorous physical activity and greater energy expenditure than the computer screen versions. Children with the opportunity to modify intensity levels spent more time playing the interactive versions and accrued more physical activity. Conclusions. The tenets of behavioral choice theory were supported. Access to new-generation interactive games, particularly those with modifiable intensity levels, may facilitate children's participation in physical activity
Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-ray Scattering
Metallic liquid silicon at 1787K is investigated using x-ray Compton
scattering. An excellent agreement is found between the measurements and the
corresponding Car-Parrinello molecular dynamics simulations. Our results show
persistence of covalent bonding in liquid silicon and provide support for the
occurrence of theoretically predicted liquid-liquid phase transition in
supercooled liquid states. The population of covalent bond pairs in liquid
silicon is estimated to be 17% via a maximally-localized Wannier function
analysis. Compton scattering is shown to be a sensitive probe of bonding
effects in the liquid state.Comment: 5pages, 3 postscript figure
Medical Management of Infants With Supraventricular Tachycardia: Results From a Registry and Review of the Literature
BACKGROUND: Several medication choices are available for acute and prophylactic treatment of refractory supraventricular tachycardia (SVT) in infants. There are almost no controlled trials, and medication choices are not necessarily evidence based. Our objective was to report the effectiveness of management strategies for infant SVT.
METHODS: A registry of infants admitted to hospital with re-entrant SVT and no haemodynamically significant heart disease were prospectively followed at 11 international tertiary care centres. In addition, a systematic review of studies on infant re-entrant SVT in MEDLINE and EMBASE was conducted. Data on demographics, symptoms, acute and maintenance treatments, and outcomes were collected.
RESULTS: A total of 2534 infants were included: n = 108 from the registry (median age, 9 days [0-324 days], 70.8% male) and n = 2426 from the literature review (median age, 14 days; 62.3% male). Propranolol was the most prevalent acute (61.4%) and maintenance treatment (53.8%) in the Registry, whereas digoxin was used sparingly (4.0% and 3.8%, respectively). Propranolol and digoxin were used frequently in the literature acutely (31% and 33.2%) and for maintenance (17.8% and 10.1%) (
CONCLUSION: This was the largest cohort of infants with SVT analysed to date. Digoxin monotherapy use was rare amongst contemporary paediatric cardiologists. There was limited evidence to support one medication over another. Overall, recurrence and mortality rates on antiarrhythmic treatment were low
A Common Variant in MIR182 Is Associated With Primary Open-Angle Glaucoma in the NEIGHBORHOOD Consortium
PURPOSE. Noncoding microRNAs (miRNAs) have been implicated in the pathogenesis of glaucoma. We aimed to identify common variants in miRNA coding genes (MIR) associated with primary open-angle glaucoma (POAG).
METHODS. Using the NEIGHBORHOOD data set (3853 cases/33,480 controls with European ancestry), we first assessed the relation between 85 variants in 76 MIR genes and overall POAG. Subtype-specific analyses were performed in high-tension glaucoma (HTG) and normal-tension glaucoma subsets. Second, we examined the expression of miR-182, which was associated with POAG, in postmortem human ocular tissues (ciliary body, cornea, retina, and trabecular meshwork [TM]), using miRNA sequencing (miRNA-Seq) and droplet digital PCR (ddPCR). Third, miR-182 expression was also examined in human aqueous humor (AH) by using miRNA-Seq. Fourth, exosomes secreted from primary human TM cells were examined for miR-182 expression by using miRNA-Seq. Fifth, using ddPCR we compared miR182 expression in AH between five HTG cases and five controls.
RESULTS. Only rs76481776 in MIR182 gene was associated with POAG after adjustment for multiple comparisons (odds ratio [OR] ¼ 1.23, 95% confidence interval [CI]: 1.11–1.42, P ¼ 0.0002). Subtype analysis indicated that the association was primarily in the HTG subset (OR ¼ 1.26, 95% CI: 1.08–1.47, P ¼ 0.004). The risk allele T has been associated with elevated miR-182 expression in vitro. Data from ddPCR and miRNA-Seq confirmed miR-182 expression in all examined ocular tissues and TM-derived exosomes. Interestingly, miR-182 expression in AH was 2-fold higher in HTG patients than nonglaucoma controls (P ¼ 0.03) without controlling for medication treatment.
CONCLUSIONS. Our integrative study is the first to associate rs76481776 with POAG via elevated miR-182 expression
A Common Variant in MIR182 Is Associated With Primary Open-Angle Glaucoma in the NEIGHBORHOOD Consortium
PURPOSE. Noncoding microRNAs (miRNAs) have been implicated in the pathogenesis of glaucoma. We aimed to identify common variants in miRNA coding genes (MIR) associated with primary open-angle glaucoma (POAG).
METHODS. Using the NEIGHBORHOOD data set (3853 cases/33,480 controls with European ancestry), we first assessed the relation between 85 variants in 76 MIR genes and overall POAG. Subtype-specific analyses were performed in high-tension glaucoma (HTG) and normal-tension glaucoma subsets. Second, we examined the expression of miR-182, which was associated with POAG, in postmortem human ocular tissues (ciliary body, cornea, retina, and trabecular meshwork [TM]), using miRNA sequencing (miRNA-Seq) and droplet digital PCR (ddPCR). Third, miR-182 expression was also examined in human aqueous humor (AH) by using miRNA-Seq. Fourth, exosomes secreted from primary human TM cells were examined for miR-182 expression by using miRNA-Seq. Fifth, using ddPCR we compared miR182 expression in AH between five HTG cases and five controls.
RESULTS. Only rs76481776 in MIR182 gene was associated with POAG after adjustment for multiple comparisons (odds ratio [OR] ¼ 1.23, 95% confidence interval [CI]: 1.11–1.42, P ¼ 0.0002). Subtype analysis indicated that the association was primarily in the HTG subset (OR ¼ 1.26, 95% CI: 1.08–1.47, P ¼ 0.004). The risk allele T has been associated with elevated miR-182 expression in vitro. Data from ddPCR and miRNA-Seq confirmed miR-182 expression in all examined ocular tissues and TM-derived exosomes. Interestingly, miR-182 expression in AH was 2-fold higher in HTG patients than nonglaucoma controls (P ¼ 0.03) without controlling for medication treatment.
CONCLUSIONS. Our integrative study is the first to associate rs76481776 with POAG via elevated miR-182 expression
The impact of foreign direct investment on the productivity of China’s automotive industry
• This study contributes to the existing literature by empirically investigating the effect of FDI inflows on the aggregate labour productivity of China's automotive industry.
• A production function model is developed using a panel data set at sub-sector level. Two statistical models: pooled ordinary least squares model (POLS) and fixed effects model (FES) were used to estimate the influence of foreign direct investment on aggregate labour productivity in the industry
- …