4,085 research outputs found

    A new fundamental type of conformational isomerism

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    © 2018 The Author(s). Isomerism is a fundamental chemical concept, reflecting the fact that the arrangement of atoms in a molecular entity has a profound influence on its chemical and physical properties. Here we describe a previously unclassified fundamental form of conformational isomerism through four resolved stereoisomers of a transoid (BF)O(BF)-quinoxalinoporphyrin. These comprise two pairs of enantiomers that manifest structural relationships not describable within existing IUPAC nomenclature and terminology. They undergo thermal diastereomeric interconversion over a barrier of 104 ± 2 kJ mol-1, which we term 'akamptisomerization'. Feasible interconversion processes between conceivable synthesis products and reaction intermediates were mapped out by density functional theory calculations, identifying bond-angle inversion (BAI) at a singly bonded atom as the reaction mechanism. We also introduce the necessary BAI stereodescriptors parvo and amplo. Based on an extended polytope formalism of molecular structure and stereoisomerization, BAI-driven akamptisomerization is shown to be the final fundamental type of conformational isomerization

    Clustering of Multilevel Factors Among Children and Adolescents:Associations With Health-Related Physical Fitness

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    BACKGROUND: To identify the clustering characteristics of individual-, family-, and school-level factors, and examine their associations with health-related physical fitness. METHODS: A total of 145,893 Chinese children and adolescents aged 9-18 years participated in this cross-sectional study. The 2-step cluster analysis was conducted to identify clusters among individual-, family-, and school-level factors. Physical fitness indicator was calculated through sex- and age-specific z scores of forced vital capacity, standing long jump, sit-and-reach flexibility, body muscle strength, endurance running, and body mass index. RESULTS: Three, 3, and 5 clusters were automatically identified at individual, family, and school levels, respectively. Students with low physical fitness indicator were more likely to be in the "longest sedentary time and skipping breakfast" cluster (odds ratio [OR] = 1.18; 95% confidence interval [CI], 1.12-1.24), and "physical inactivity and insufficient protein consumption" cluster (OR = 1.07; 95% CI, 1.02-1.12) at individual level, the "single children and high parental education level" cluster (OR = 1.15; 95% CI, 1.10-1.21), and "no physical activity support and preference" cluster (OR = 1.30; 95% CI, 1.25-1.36) at family level, and the "physical education occupied" cluster (OR = 1.06; 95% CI, 1.01-1.11), and "insufficient physical education frequency" cluster (OR = 1.16; 95% CI, 1.08-1.24) at school level. Girls were more vulnerable to individual- and school-level clusters, while boys were more susceptible to family clusters; the younger students were more sensitive to school clusters, and the older students were more susceptible to family clusters (P-interaction &lt; .05). CONCLUSIONS: This study confirmed different clusters at multilevel factors and proved their associations with health-related physical fitness, thus providing new perspective for developing targeted interventions.</p

    Clustering of Multilevel Factors Among Children and Adolescents:Associations With Health-Related Physical Fitness

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    BACKGROUND: To identify the clustering characteristics of individual-, family-, and school-level factors, and examine their associations with health-related physical fitness. METHODS: A total of 145,893 Chinese children and adolescents aged 9-18 years participated in this cross-sectional study. The 2-step cluster analysis was conducted to identify clusters among individual-, family-, and school-level factors. Physical fitness indicator was calculated through sex- and age-specific z scores of forced vital capacity, standing long jump, sit-and-reach flexibility, body muscle strength, endurance running, and body mass index. RESULTS: Three, 3, and 5 clusters were automatically identified at individual, family, and school levels, respectively. Students with low physical fitness indicator were more likely to be in the "longest sedentary time and skipping breakfast" cluster (odds ratio [OR] = 1.18; 95% confidence interval [CI], 1.12-1.24), and "physical inactivity and insufficient protein consumption" cluster (OR = 1.07; 95% CI, 1.02-1.12) at individual level, the "single children and high parental education level" cluster (OR = 1.15; 95% CI, 1.10-1.21), and "no physical activity support and preference" cluster (OR = 1.30; 95% CI, 1.25-1.36) at family level, and the "physical education occupied" cluster (OR = 1.06; 95% CI, 1.01-1.11), and "insufficient physical education frequency" cluster (OR = 1.16; 95% CI, 1.08-1.24) at school level. Girls were more vulnerable to individual- and school-level clusters, while boys were more susceptible to family clusters; the younger students were more sensitive to school clusters, and the older students were more susceptible to family clusters (P-interaction &lt; .05). CONCLUSIONS: This study confirmed different clusters at multilevel factors and proved their associations with health-related physical fitness, thus providing new perspective for developing targeted interventions.</p

    Urban energy consumption and CO2 emissions in Beijing: current and future

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    This paper calculates the energy consumption and CO2 emissions of Beijing over 2005–2011 in light of the Beijing’s energy balance table and the carbon emission coefficients of IPCC. Furthermore, based on a series of energy conservation planning program issued in Beijing, the Long-range Energy Alternatives Planning System (LEAP)-BJ model is developed to study the energy consumption and CO2 emissions of Beijing’s six end-use sectors and the energy conversion sector over 2012–2030 under the BAU scenario and POL scenario. Some results are found in this research: (1) During 2005–2011, the energy consumption kept increasing, while the total CO2 emissions fluctuated obviously in 2008 and 2011. The energy structure and the industrial structure have been optimized to a certain extent. (2) If the policies are completely implemented, the POL scenario is projected to save 21.36 and 35.37 % of the total energy consumption and CO2 emissions than the BAU scenario during 2012 and 2030. (3) The POL scenario presents a more optimized energy structure compared with the BAU scenario, with the decrease of coal consumption and the increase of natural gas consumption. (4) The commerce and service sector and the energy conversion sector will become the largest contributor to energy consumption and CO2 emissions, respectively. The transport sector and the industrial sector are the two most potential sectors in energy savings and carbon reduction. In terms of subscenarios, the energy conservation in transport (TEC) is the most effective one. (5) The macroparameters, such as the GDP growth rate and the industrial structure, have great influence on the urban energy consumption and carbon emissions

    Detecting the direction of a signal on high-dimensional spheres: Non-null and Le Cam optimality results

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    We consider one of the most important problems in directional statistics, namely the problem of testing the null hypothesis that the spike direction θ\theta of a Fisher-von Mises-Langevin distribution on the pp-dimensional unit hypersphere is equal to a given direction θ0\theta_0. After a reduction through invariance arguments, we derive local asymptotic normality (LAN) results in a general high-dimensional framework where the dimension pnp_n goes to infinity at an arbitrary rate with the sample size nn, and where the concentration κn\kappa_n behaves in a completely free way with nn, which offers a spectrum of problems ranging from arbitrarily easy to arbitrarily challenging ones. We identify various asymptotic regimes, depending on the convergence/divergence properties of (κn)(\kappa_n), that yield different contiguity rates and different limiting experiments. In each regime, we derive Le Cam optimal tests under specified κn\kappa_n and we compute, from the Le Cam third lemma, asymptotic powers of the classical Watson test under contiguous alternatives. We further establish LAN results with respect to both spike direction and concentration, which allows us to discuss optimality also under unspecified κn\kappa_n. To investigate the non-null behavior of the Watson test outside the parametric framework above, we derive its local asymptotic powers through martingale CLTs in the broader, semiparametric, model of rotationally symmetric distributions. A Monte Carlo study shows that the finite-sample behaviors of the various tests remarkably agree with our asymptotic results.Comment: 47 pages, 4 figure

    Congestive Heart Failure Leads to Prolongation of the PR Interval and Atrioventricular Junction Enlargement and Ion Channel Remodelling in the Rabbit.

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    Heart failure is a major killer worldwide. Atrioventricular conduction block is common in heart failure; it is associated with worse outcomes and can lead to syncope and bradycardic death. We examine the effect of heart failure on anatomical and ion channel remodelling in the rabbit atrioventricular junction (AVJ). Heart failure was induced in New Zealand rabbits by disruption of the aortic valve and banding of the abdominal aorta resulting in volume and pressure overload. Laser micro-dissection and real-time polymerase chain reaction (RT-PCR) were employed to investigate the effects of heart failure on ion channel remodelling in four regions of the rabbit AVJ and in septal tissues. Investigation of the AVJ anatomy was performed using micro-computed tomography (micro-CT). Heart failure animals developed first degree heart block. Heart failure caused ventricular myocardial volume increase with a 35% elongation of the AVJ. There was downregulation of HCN1 and Cx43 mRNA transcripts across all regions and downregulation of Cav1.3 in the transitional tissue. Cx40 mRNA was significantly downregulated in the atrial septum and AVJ tissues but not in the ventricular septum. mRNA abundance for ANP, CLCN2 and Navβ1 was increased with heart failure; Nav1.1 was increased in the inferior nodal extension/compact node area. Heart failure in the rabbit leads to prolongation of the PR interval and this is accompanied by downregulation of HCN1, Cav1.3, Cx40 and Cx43 mRNAs and anatomical enlargement of the entire heart and AVJ

    Manifold Elastic Net: A Unified Framework for Sparse Dimension Reduction

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    It is difficult to find the optimal sparse solution of a manifold learning based dimensionality reduction algorithm. The lasso or the elastic net penalized manifold learning based dimensionality reduction is not directly a lasso penalized least square problem and thus the least angle regression (LARS) (Efron et al. \cite{LARS}), one of the most popular algorithms in sparse learning, cannot be applied. Therefore, most current approaches take indirect ways or have strict settings, which can be inconvenient for applications. In this paper, we proposed the manifold elastic net or MEN for short. MEN incorporates the merits of both the manifold learning based dimensionality reduction and the sparse learning based dimensionality reduction. By using a series of equivalent transformations, we show MEN is equivalent to the lasso penalized least square problem and thus LARS is adopted to obtain the optimal sparse solution of MEN. In particular, MEN has the following advantages for subsequent classification: 1) the local geometry of samples is well preserved for low dimensional data representation, 2) both the margin maximization and the classification error minimization are considered for sparse projection calculation, 3) the projection matrix of MEN improves the parsimony in computation, 4) the elastic net penalty reduces the over-fitting problem, and 5) the projection matrix of MEN can be interpreted psychologically and physiologically. Experimental evidence on face recognition over various popular datasets suggests that MEN is superior to top level dimensionality reduction algorithms.Comment: 33 pages, 12 figure

    Light dark matter and Z′Z' dark force at colliders

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    Light Dark Matter, <10<10 GeV, with sizable direct detection rate is an interesting and less explored scenario. Collider searches can be very powerful, such as through the channel in which a pair of dark matter particle are produced in association with a jet. It is a generic possibility that the mediator of the interaction between DM and the nucleus will also be accessible at the Tevatron and the LHC. Therefore, collider search of the mediator can provide a more comprehensive probe of the dark matter and its interactions. In this article, to demonstrate the complementarity of these two approaches, we focus on the possibility of the mediator being a new U(1)′U(1)' gauge boson, which is probably the simplest model which allows a large direct detection cross section for a light dark matter candidate. We combine searches in the monojet+MET channel and dijet resonance search for the mediator. We find that for the mass of Z′Z' between 250 GeV and 4 TeV, resonance searches at the colliders provide stronger constraints on this model than the monojet+MET searches.Comment: 23 pages and 14 figure

    Positron Emission Tomography Imaging of CD105 Expression with a 64Cu-Labeled Monoclonal Antibody: NOTA Is Superior to DOTA

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    Optimizing the in vivo stability of positron emission tomography (PET) tracers is of critical importance to cancer diagnosis. In the case of 64Cu-labeled monoclonal antibodies (mAb), in vivo behavior and biodistribution is critically dependent on the performance of the bifunctional chelator used to conjugate the mAb to the radiolabel. This study compared the in vivo characteristics of 64Cu-labeled TRC105 (a chimeric mAb that binds to both human and murine CD105), through two commonly used chelators: 1,4,7-triazacyclononane-1,4,7-triacetic acid (NOTA) and 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA). Flow cytometry analysis confirmed that chelator conjugation of TRC105 did not affect its CD105 binding affinity or specificity. PET imaging and biodistribution studies in 4T1 murine breast tumor-bearing mice revealed that 64Cu-NOTA-TRC105 exhibited better stability than 64Cu-DOTA-TRC105 in vivo, which resulted in significantly lower liver uptake without compromising the tumor targeting efficiency. In conclusion, this study confirmed that NOTA is a superior chelator to DOTA for PET imaging with 64Cu-labeled TRC105
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