This paper uses new and unique data derived from a consistent framework of national accounts to compute and evaluate energy intensity developments across 18 OECD countries and 50 sectors over the ...period 1970–2005. We find that across countries energy intensity levels tend to decrease in most Manufacturing sectors. In the Service sector, energy intensity decreases at a relatively slow rate, with diverse trends across sub-sectors. A decomposition analysis reveals that changes in the sectoral composition of the economy explain a considerable and increasing part of aggregate energy intensity dynamics. A convergence analysis reveals that only after 1995 cross-country variation in aggregate energy intensity levels clearly tends to decrease, driven by a strong and robust trend break in Manufacturing and enhanced convergence in Services. Moreover, we find evidence for the hypothesis that across sectors lagging countries are catching-up with leading countries, with rates of convergence that are on average higher in Services than in Manufacturing. Aggregate convergence patterns are almost exclusively caused by convergence of within-sector energy intensity levels, and not by convergence of the sectoral composition of economies.
► Evaluation of energy intensity developments across 18 OECD countries and 50 sectors, including Services. ► New and unique data derived from a consistent framework of national accounts. ► Structural changes explain a considerable and increasing part of aggregate energy intensity dynamics. ► Cross-country convergence only after 1995, driven by a trend break in Manufacturing ► Aggregate energy intensity convergence is mainly caused by efficiency convergence, and not by convergence of sector structure.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK
Presently, most simulations of ion channel function rely upon nonatomistic Brownian dynamics calculations, indirect interpretation of energy maps, or application of external electric fields. We ...present a computational method to directly simulate ion flux through membrane channels based on biologically realistic electrochemical gradients. In close analogy to single-channel electrophysiology, physiologically and experimentally relevant timescales are achieved. We apply our method to the bacterial channel PorB from pathogenic Neisseria meningitidis, which, during Neisserial infection, inserts into the mitochondrial membrane of target cells and elicits apoptosis by dissipating the membrane potential. We show that our method accurately predicts ion conductance and selectivity and elucidates ion conduction mechanisms in great detail. Handles for overcoming channel-related antibiotic resistance are identified.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process. For a ...thorough understanding of the structural principles that determine the strength of a protein/ligand complex both, an accurate and fast docking protocol and the ability to visualize binding geometries and interactions are mandatory. Here we present an interface between the popular molecular graphics system PyMOL and the molecular docking suites Autodock and Vina and demonstrate how the combination of docking and visualization can aid structure-based drug design efforts.
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DOBA, EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, IZUM, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UILJ, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
Summary
The association between adherence to Mediterranean diet (MD) and hip fracture incidence is not yet established. In a diverse population of elderly, increased adherence to MD was associated ...with lower hip fracture incidence. Except preventing major chronic diseases, adhering to MD might have additional benefits in lowering hip fracture risk.
Introduction
Hip fractures constitute a major public health problem among older adults. Latest evidence links adherence to Mediterranean diet (MD) with reduced hip fracture risk, but still more research is needed to elucidate this relationship. The potential association of adherence to MD with hip fracture incidence was explored among older adults.
Methods
A total of 140,775 adults (116,176 women, 24,599 men) 60 years and older, from five cohorts from Europe and the USA, were followed-up for 1,896,219 person-years experiencing 5454 hip fractures. Diet was assessed at baseline by validated, cohort-specific, food-frequency questionnaires, and hip fractures were ascertained through patient registers or telephone interviews/questionnaires. Adherence to MD was evaluated by a scoring system on a 10-point scale modified to be applied also to non-Mediterranean populations. In order to evaluate the association between MD and hip fracture incidence, cohort-specific hazard ratios (HR), adjusted for potential confounders, were estimated using Cox proportional-hazards regression and pooled estimates were subsequently derived implementing random-effects meta-analysis.
Results
A two-point increase in the score was associated with a significant 4% decrease in hip fracture risk (pooled adjusted HR 0.96; 95% confidence interval (95% CI) 0.92–0.99, p
heterogeneity
= 0.446). In categorical analyses, hip fracture risk was lower among men and women with moderate (HR 0.93; 95% CI 0.87–0.99) and high (HR 0.94; 95% CI 0.87–1.01) adherence to the score compared with those with low adherence.
Conclusions
In this large sample of older adults from Europe and the USA, increased adherence to MD was associated with lower hip fracture incidence.
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OBVAL, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulations. We present its refinement, CHARMM36m (http://mackerell.umaryland.edu/charmm_ff.shtml), with ...improved accuracy in generating polypeptide backbone conformational ensembles for intrinsically disordered peptides and proteins.
Serum 25-hydroxyvitamin D (25(OH)D) status has been associated with muscle mass, strength and physical performance in healthy elderly people. Yet, in pre-frail and frail elderly people this ...association has not been studied. The objective of this study was to explore the association between vitamin D intake and serum 25(OH)D status with muscle mass, strength and physical performance in a pre-frail and frail elderly population.
This cross-sectional study included 127 pre-frail and frail elderly people in The Netherlands. Whole body and appendicular lean mass (ALM) (dual energy X-ray absorptiometry), leg strength (one repetition maximum), handgrip strength and physical performance (short physical performance battery) were measured, and blood samples were collected for the assessment of serum 25(OH)D status (liquid chromatography-tandem mass spectrometry). In addition, habitual dietary intake (3-day food records) and physical activity data (accelerometers) were collected.
In total, 53% of the participants had a serum 25(OH)D level below 50 nmol/l. After adjustment for confounding factors, 25(OH)D status was associated with ALM (β=0.012, P=0.05) and with physical performance (β=0.020, P<0.05). Vitamin D intake was associated with physical performance (β=0.18, P<0.05) but not with ALM (P>0.05).
In this frail elderly population, 25(OH)D status is low and suggests a modest association with reduced ALM and impaired physical performance. In addition, vitamin D intake tended to be associated with impaired physical performance. Our findings highlight the need for well-designed intervention trials to assess the impact of vitamin D supplementation on 25(OH)D status, muscle mass and physical performance in pre-frail and frail elderly people.
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DOBA, EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, IZUM, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, SIK, UILJ, UKNU, UL, UM, UPUK, VKSCE, VSZLJ, ZAGLJ
The prediction of mutation‐induced free‐energy changes in protein thermostability or protein–protein binding is of particular interest in the fields of protein design, biotechnology, and ...bioengineering. Herein, we achieve remarkable accuracy in a scan of 762 mutations estimating changes in protein thermostability based on the first principles of statistical mechanics. The remaining error in the free‐energy estimates appears to be due to three sources in approximately equal parts, namely sampling, force‐field inaccuracies, and experimental uncertainty. We propose a consensus force‐field approach, which, together with an increased sampling time, leads to a free‐energy prediction accuracy that matches those reached in experiments. This versatile approach enables accurate free‐energy estimates for diverse proteins, including the prediction of changes in the melting temperature of the membrane protein neurotensin receptor 1.
The computational prediction of the changes in protein thermostability upon an amino acid mutation greatly aids protein engineering and design. It is shown that such predictions can be rendered remarkably accurate by means of molecular‐dynamics‐based alchemical free‐energy calculations.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
We present a detailed analysis of energy intensity developments across 23 service sectors in 18 OECD countries over the period 1980–2005. We find that the shift towards a service economy has ...contributed to lower overall energy intensity levels in the OECD, but this contribution would have been considerably larger if the service sector had realized the same degree of energy efficiency improvements as the manufacturing sector. In most OECD countries energy intensity levels in services tend to decrease relatively slow, especially after 1995. If we control this trend for the impact of structural changes within the services sector – by means of a decomposition analysis – we find that in about one-third of the OECD countries, energy intensity levels in services have increased over time. The impact of structural changes on aggregate energy intensity dynamics in services has increased considerably after 1995, highlighting a relatively poor energy efficiency performance within a wide range of service sectors. We show that the introduction of Information and Communication Technology (ICT) plays a potentially important role here. Using panel data regression analysis, we find a limited role for energy prices in explaining variation in energy productivity, while climate conditions clearly impact energy productivity.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK
This paper revisits the ongoing discussion on the importance of agglomeration externalities – specifically specialization, diversity and competition effects – that may contribute to innovation, ...productivity and urban employment growth. Previous meta‐analyses suggested that the evidence on agglomeration externalities is strongly context‐specific. Expanding an earlier analysis of 31 articles, we seek to draw in this paper more robust conclusions by means of the statistical evidence for agglomeration externalities presented in 73 scientific articles, all building on the seminal work of Glaeser et al. (1992). Our results confirm that the heterogeneity among studies is huge and can only be partially accounted for by means of an ordered probit analysis. Additionally, some evidence of publication bias is found. We conclude that the conventional lines of inquiry in this literature may now have reached strongly diminishing returns. New lines of inquiry, using rich micro‐level data on firms and workers, dynamic general equilibrium models at the macro level, more attention for spatial and temporal variation in the impacts of agglomeration, and further investigations into the spatial scope of externalities are promising avenues for further research that can enhance our understanding of how agglomeration externalities continue to fuel our increasingly urbanized world.
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BFBNIB, FZAB, GIS, IJS, IZUM, KILJ, NLZOH, NUK, OILJ, PILJ, SAZU, SBCE, SBMB, UL, UM, UPUK
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