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Hydration free energy calculations are often used to validate molecular simulation methodologies and molecular mechanics force fields. We use the free-energy perturbation method together with the AMOEBA polarizable force field and the Poltype parametrization protocol to predict the hydration free energies of 52 molecules as part of the SAMPL4 blind challenge. For comparison, similar calculations a
Data on the potential effect of obesity and diabetes mellitus on survival after liver resection due to colorectal cancer (CRC) metastases are very limited.
This Letter presents the first study of W^{±}W^{±}jj, same-electric-charge diboson production in association with two jets, using 20.3 fb^{-1} of proton-proton collision data at sqrt[s]=8 TeV recorded by the ATLAS detector at the Large Hadron Collider. Events with two reconstructed same-charge leptons (e^{±}e^{±}, e^{±}μ^{±}, and μ^{±}μ^{±}) and two or more jets are analyzed. Production cross sect
Mixtures of two cationic proteins were used to prepare protein-DNA gel particles, employing associative phase separation and interfacial diffusion (Moran et al., 2009a). By mixing the two proteins, we have obtained particles that displayed higher loading efficiency and loading capacity values than those obtained in single-protein systems. However, nothing is known about the adverse effects on haem
The aim of this study was to investigate associations between time use in daily activities and sociodemographic and clinical factors in order to identify individuals with persistent mental illness at risk of having an imbalance in daily activities, as reflected in their time use and daily rhythm. Participants (n=103) were selected from a psychiatric outpatient unit using a randomized stratified se
Polymeric anion-exchange membranes (AEMs) are critical components for alkaline membrane fuel cells (AMFCs) which offer several attractive advantages including the use of platinum-free catalysts and a wide choice of fuel. The development of AMFCs and other electrochemical energy systems is currently severely limited by the lack of AEMs with sufficient alkaline stability. Still, significant advances
Changes in pollen and spore assemblages across the Cretaceous-Paleogene (K-Pg) boundary elucidate the vegetation response to a global environmental crisis triggered by an asteroid impact in Mexico 66 Ma. The Cretaceous-Paleogene boundary clay, associated with the Chicxulub asteroid impact event, constitutes a unique, global marker bed enabling comparison of the world-wide palynological signal span
Vitellogenin (VTG) is a well-known biomarker for endocrine disruption and the measurement of alkali-labile protein bound phosphate (ALP) has been used as an indirect quantification method for VTG in fish, clam and mussel. One limitation of the ALP method has been the insufficient detection limit but with the method presented here this obstacle has been overcome, enabling measurement in fish specie
Designing a system for computer aided diagnosis is a complex procedure requiring an understanding of the biology of the disease, insight into hospital workflow and awareness of available technical solutions. This paper aims to show that a valuable system can be designed for diagnosing kidney lesions in children and adolescents from 99m Tc-DMSA scintigraphy images. We present the chain of analysis
The correlation between real-world clinical decisions and adherence to published treatment algorithms for problem bleeding episodes in patients with severe hemophilia and inhibitors and the resultant impact on clinical outcomes were assessed. Nine cases documenting treatment for problem bleeding episodes in patients with severe hemophilia and inhibitors were retrospectively reviewed. Adherence to
To escape competition at the dung pile, a ball-rolling dung beetle forms a piece of dung into a ball and rolls it away. To ensure an their efficient escape from the dung pile, the beetles rely on a celestial compass to move along a straight paths. Here, we analyzed the reliability of different skylight cues for this compass and found that dung beetles rely not only on the sun, but also on the skyl
We propose a novel Bayesian network tool to model the probabilistic relations between a set of type 2 diabetes risk factors. The tool can be used for probabilistic reasoning and for imputation of missing values among risk factors. The Bayesian network is learnt from a joint training set of three European population studies. Tested on an independent patient set, the network is shown to be competiti
Abstract in UndeterminedA one-dimensional model for the sedimentation-compression-dispersion process in the secondary settling tank can be expressed as a nonlinear strongly degenerate parabolic partial differential equation (PDE), which has coefficients with spatial discontinuities. Reliable numerical methods for simulation produce approximate solutions that converge to the physically relevant sol
The anticoagulant vitamin K-dependent protein S (PS) circulates in plasma in two forms, 30% free and 70% being bound to the complement regulatory protein C4b-binding protein (C4BP). The major C4BP isoform consists of 7 alpha-chains and 1 beta-chain (C4BP beta(+)), the chains being linked by disulfide bridges. PS binds to the beta-chain with high affinity. In plasma, PS is in molar excess over C4BP
Vertebral fractures are often painful and lead to reduced quality of life and disability. We compared the efficacy and safety of balloon kyphoplasty to nonsurgical therapy over 24 months in patients with acute painful fractures. Adults with one to three vertebral fractures were randomized within 3 months from onset of pain to undergo kyphoplasty (n = 149) or nonsurgical therapy (n = 151). Quality
The aim of this paper is to make it credible that there are feminist reasons for being a republican about freedom. In focus is Quentin Skinner’s conception of republican, or “neo-Roman”, freedom. Republican theory in history has not excelled in making poverty, gender hierarchy, and racism within the republic into main sources of concern. So can there be a radical republican theory of liberty fit f
Hyperthermia is a frequent complication in patients with acute ischemic stroke. On the other hand, therapeutically induced hypothermia has shown promising potential in animal models of focal cerebral ischemia. This Guideline Document presents the European Stroke Organisation guidelines for the management of temperature in patients with acute ischemic stroke.
Understanding, monitoring and mitigating drought is a very difficult task as a consequence of the intrinsic nature of the phenomenon. In addition, assessing the impact of drought on ecosystems and societies is also a complex task, because the same drought severity may have different consequences in different regions and systems due to the underlying vulnerabilities. New technologies based on geosp
Pseudagnostus rugosus Ergaliev, 1980 is described from the Furongian Ctenopyge tumida Zone at Gislovshammar, Scania, southern Sweden. This is the first record of this distinctive agnostoid in Scandinavia. The species is known previously from Malyi Karatau, Kazakhstan, and northwestern Hunan and western Zhejiang, South China, and provides a newly recognized link between middle-upper Furongian succe
To report contemporary outcomes, and evaluate differences after thrombolysis for occluded endoprosthesis, bypasses and native artery occlusion in patients with lower limb ischemia.
