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We have estimated free energies for the binding of nine cyclic carboxylate guest molecules to the octa-acid host in the SAMPL4 blind-test challenge with four different approaches. First, we used standard free-energy perturbation calculations of relative binding affinities, performed at the molecular-mechanics (MM) level with TIP3P waters, the GAFF force field, and two different sets of charges for
A convergence analysis is presented for the implicit Euler and Lie splitting schemes when applied to nonlinear parabolic equations with delay. More precisely, we consider a vector field which is the sum of an unbounded dissipative operator and a delay term, where both point delays and distributed delays fit into the framework. Such equations are frequently encountered, e.g. in population dynamics. T
The current study is the first to investigate confabulatory introspection in relation to clinical psychological symptoms utilizing the Choice Blindness Paradigm (CBP). It was hypothesized that those with obsessive-compulsive symptoms are more likely to confabulate mental states. To test this hypothesis, an experimental choice blindness task was administered in two nonclinical samples (n = 47; n =
Adsorption, desorption, and precipitation reactions at environmental interfaces govern the fate of phosphorus in terrestrial and aquatic environments. Typically, a substantial part of the total pool of phosphorus consists of organophosphate, and in this study we have focused on the interactions between glucose-I-phosphate (G I P) and goethite (alpha-FeOOH) particles. The adsorption and surface-pro
Aims: To compare the diagnostic usefulness of tuning fork, monofilament, biothesiometer and skin biopsies in peripheral neuropathy in individuals with varying glucose metabolism. Methods: Normoglycaemic, impaired glucose tolerance (IGT) and type 2 diabetes (T2DM) individuals were recruited. Nerve conduction studies (NCS) and thermal threshold tests were performed. Vibrotactile sense was tested wit
This article investigates the many female figures mentioned in the Interpreta- tion of Knowledge, the first text of Nag Hammadi Codex XI. The different female figures are identified and the connection between them is clarified. It is argued that the different female characters are part of a version of the Valentinian myth of the falling of the youngest Aeon, which resulted in the wandering astray
To realize selective mineralization of low-level chlorophenols (CPs) in the presence of high-level ordinary pollutants, molecularly imprinted polymers (MIPs) coated photocatalyst was prepared using substrate analog as template. The pseudo-template imprinted photocatalysts showed rapid decomposition ability toward a group of CPs. Based on the complete dechlorination and spectrophotometry, a new met
A variety of analyses, including fluorescence in situ hybridization (FISH), quantitative PCR (qPCR) and array CGH (aCGH), have been performed on a series of chordomas from 181 patients. Twelve of 181 (7%) tumours displayed amplification of the T locus and an additional two cases showed focal amplification; 70/181 (39%) tumours were polysomic for chromosome 6, and 8/181 (4.5%) primary tumours showe
We demonstrate the control of near-field localization within individual silver nanocubes through photoemission electron microscopy combined with broadband, few-cycle laser pulses. We find that the near-field is concentrated at the corners of the cubes, and that it can be efficiently localized to different individual corners depending on the polarization of the incoming light. The experimental resu
OBJECTIVE To compare retinal function via full-field electroretinographic (ffERG) recordings in 6.5-year-old children born extremely preterm with children born at term. DESIGN, SETTING, AND PARTICIPANTS A subcohort studywas conducted from July 1, 2010, to January 15, 2014, of the national Extremely Preterm Infants in Sweden Study, including preterm children (<27 weeks' gestational age) and childre
We present a nonresonant circular polarization selective structure (CPSS) based on multiple layers of stacked meander line sheets arranged closely after each other. The structure has a total thickness of 13.5 mm (0.68 wavelengths at center frequency 15 GHz) and is realized by cascading printed circuit boards interspaced with a low-permittivity foam material, and the different layers are bonded tog
Teachers’ perceptions of organizational communication were assessed using a tailored questionnaire, sampling 401 primary and lower secondary school teachers from two municipalities in Sweden. Overall, the teachers were satisfied with the workplace communication climate, the communication structure, and collegial communication; however, a lack of time for communication was reported. Using a job dem
Flow patterns for water-butanol, water-toluene, water-hexane, water-oil and water/glycerol (weight ratio 60:40) mixture-oil two-phase flows were visualized in the cross-shaped junctions of three square glass microchannels with hydraulic diameters of 200 µm, 400 µm and 600 µm. The aqueous phase is the continuous phase contacting the channel walls while the organic phase is the dispersed phase in th
A concept based on photofragmentation laser-induced fluorescence (PFLIF) is for the first time demonstrated for simultaneous detection of hydrogen peroxide (H2O2) and water (H2O) vapor in various mixtures containing the two constituents in a bath of argon gas. A photolysis laser pulse at 248 nm dissociates H2O2 into OH fragments, whereupon a probe pulse, delayed 100 ns and tuned to an absorption l
his paper investigates regional business cycle co-movements in Austria–Hungary from 1867 to 1913. Economic theory suggests that rising market integration induces sectoral specialisation, resulting in a reduction in the correlation of regional GDP cycles (Krugman effect). However, the synchronisation of business cycles is expected to increase because of the growing inter-linkages among regions led
