Classical Wigner model based on a Feynman path integral open polymer.

The classical Wigner model is one way to approximate the quantum dynamics of atomic nuclei. Here, a new method is presented for sampling the initial quantum mechanical distribution that is required in the classical Wigner model. The new method is tested for the position, position-squared, momentum, and momentum-squared autocorrelation functions for a one-dimensional quartic oscillator and double well potential as well as a quartic oscillator coupled to harmonic baths of different sizes. Two versions of the new method are tested and shown to possibly be useful. Both versions always converge toward the classical Wigner limit. For the one-dimensional cases, some results that are essentially converged to the classical Wigner limit are acquired and others are not far off. For the multi-dimensional systems, the convergence is slower, but approximating the sampling of the harmonic bath with classical mechanics was found to greatly improve the numerical performance. For the double well, the new method is noticeably better than the Feynman-Kleinert linearized path integral method at reproducing the exact classical Wigner results, but they are equally good at reproducing exact quantum mechanics. The new method is suggested as being interesting for future tests on other correlation functions and systems.

InAs Nanowire Transistors with Multiple, Independent Wrap-Gate Segments.

We report a method for making horizontal wrap-gate nanowire transistors with up to four independently controllable wrap-gated segments. While the step up to two independent wrap-gates requires a major change in fabrication methodology, a key advantage to this new approach, and the horizontal orientation more generally, is that achieving more than two wrap-gate segments then requires no extra fabrication steps. This is in contrast to the vertical orientation, where a significant subset of the fabrication steps needs to be repeated for each additional gate. We show that cross-talk between adjacent wrap-gate segments is negligible despite separations less than 200 nm. We also demonstrate the ability to make multiple wrap-gate transistors on a single nanowire using the exact same process. The excellent scalability potential of horizontal wrap-gate nanowire transistors makes them highly favorable for the development of advanced nanowire devices and possible integration with vertical wrap-gate nanowire transistors in 3D nanowire network architectures.

Formation of the Hydroxyl Radical by Radiative Association.

The reaction rate constant for the radiative association of O((3)P) and H((2)S) has been calculated by combining a few different methods and taking account of both direct and resonance-mediated pathways. The latter includes both shape resonances and Feshbach type inverse predissociation. The reaction rate constant is expressed as a function of temperature in the interval 10-30000 K. This reaction may be astrochemically relevant and is expected to be of use in astrochemical networks.

Fully tunable, non-invasive thermal biasing of gated nanostructures suitable for low-temperature studies.

There is much recent interest in the thermoelectric (TE) characterization of single nanostructures at low temperatures, because such measurements yield information that is complementary to traditional conductance measurements, and because they may lead to novel paradigms for TE energy conversion. However, previously reported techniques for thermal biasing of nanostructures are difficult to use at low temperatures because of unintended global device heating, the lack of ability to continuously tune the thermal bias, or limited compatibility with gating techniques. By placing a heater directly on top of the electrical contact to a single InAs nanowire, we demonstrate fully tunable thermal biases of up to several tens of Kelvin, combined with negligible overall heating of the device, and with full functionality of a back gate, in the temperature range between 4 K and 300 K.

Suppression of the molecular ultra-fast dissociation in bromomethane clusters.

We address the influence of clustering on the ultra-fast dissociation of bromomethane. Valence and core photo-electron spectroscopy, partial electron yield absorption, and resonant Auger spectroscopy have been used together with ab initio calculations to investigate the properties of the ultra-fast dissociation. The ratio of ultra-fast dissociation of molecules in clusters as compared to free molecules is determined to be significantly reduced. We propose partial delocalization of the excited electronic state as being responsible for this behavior.

Improving hybrid image and structure-based deformable image registration for large internal deformations.

Objective.Deformable image registration (DIR) is a widely used technique in radiotherapy. Complex deformations, resulting from large anatomical changes, are a regular challenge. DIR algorithms generally seek a balance between capturing large deformations and preserving a smooth deformation vector field (DVF). We propose a novel structure-based term that can enhance the registration efficacy while ensuring a smooth DVF.Approach.The proposed novel similarity metric for controlling structures was introduced as a new term into a commercially available algorithm. Its performance was compared to the original algorithm using a dataset of 46 patients who received pelvic re-irradiation, many of which exhibited complex deformations.Main results.The mean Dice Similarity Coefficient (DSC) under the improved algorithm was 0.96, 0.94, 0.76, and 0.91 for bladder, rectum, colon, and bone respectively, compared to 0.69, 0.89, 0.62, and 0.88 for the original algorithm. The improvement was more pronounced for complex deformations.Significance.With this work, we have demonstrated that the proposed term is able to improve registration accuracy for complex cases while maintaining realistic deformations.

Control and understanding of kink formation in InAs-InP heterostructure nanowires.

Nanowire heterostructures are of special interest for band structure engineering due to an expanded range of defect-free material combinations. However, the higher degree of freedom in nanowire heterostructure growth comes at the expense of challenges related to nanowire-seed particle interactions, such as undesired composition, grading and kink formation. To better understand the mechanisms of kink formation in nanowires, we here present a detailed study of the dependence of heterostructure nanowire morphology on indium pressure, nanowire diameter, and nanowire density. We investigate InAs-InP-InAs heterostructure nanowires grown with chemical beam epitaxy, which is a material system that allows for very abrupt heterointerfaces. Our observations indicate that the critical parameter for kink formation is the availability of indium, and that the resulting morphology is also highly dependent on the length of the InP segment. It is shown that kinking is associated with the formation of an inclined facet at the interface between InP and InAs, which destabilizes the growth and leads to a change in growth direction. By careful tuning of the growth parameters, it is possible to entirely suppress the formation of this inclined facet and thereby kinking at the heterointerface. Our results also indicate the possibility of producing controllably kinked nanowires with a high yield.

Nonstoichiometric intensities in core photoelectron spectroscopy.

X-ray photoemission spectroscopy is used in a great variety of research fields; one observable is the sample's stoichiometry. The stoichiometry can be deduced based on the expectation that the ionization cross sections for innershell orbitals are independent of the molecular composition. Here we used chlorine-substituted ethanes in the gas phase to investigate the apparent carbon stoichiometry. We observe a nonstoichiometric ratio for a wide range of photon energies, the ratio exhibits x-ray-absorption fine structure spectroscopy (EXAFS)-like oscillations and hundreds of eV above the C1s ionization approaches a value far from 1. These effects can be accounted for by considering the scattering of the outgoing photoelectron, which we model by multiple-scattering EXAFS calculations, and by considering the effects of losses due to monopole shakeup and shakeoff and to intramolecular inelastic scattering processes.

Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen.

The SABRE-Relay hyperpolarization method is used to enhance the 1H and 13C NMR signals of lactate esters, which find use in a wide range of medical, pharmaceutical, and food science applications. This is achieved by the indirect relay of magnetization from para-hydrogen, a spin isomer of dihydrogen, to OH-containing lactate esters via a SABRE-hyperpolarized NH intermediary. This delivers 1H and 13C NMR signal enhancements as high as 245- and 985-fold, respectively, which makes the lactate esters far more detectable using NMR. DFT-calculated J-couplings and spin dynamics simulations indicate that, while polarization can be transferred from the lactate OH to other 1H nuclei via the J-coupling network, incoherent mechanisms are needed to polarize the 13C nuclei at the 6.5 mT transfer field used. The resulting sensitivity boost is predicted to be of great benefit for the NMR detection and quantification of low concentrations (

Large tunable Rashba spin splitting of a two-dimensional electron gas in Bi2Se3.

We report a Rashba spin splitting of a two-dimensional electron gas in the topological insulator Bi(2)Se(3) from angle-resolved photoemission spectroscopy. We further demonstrate its electrostatic control, and show that spin splittings can be achieved which are at least an order-of-magnitude larger than in other semiconductors. Together these results show promise for the miniaturization of spintronic devices to the nanoscale and their operation at room temperature.

Plasmon single- and multi-quantum excitation in free metal clusters as seen by photoelectron spectroscopy.

Plasmons are investigated in free nanoscale Na, Mg, and K metal clusters using synchrotron radiation-based x-ray photoelectron spectroscopy. The core levels for which the response from bulk and surface atoms can be resolved are probed over an extended binding energy range to include the plasmon loss features. In all species the features due to fundamental plasmons are identified, and in Na and K also those due to either the first order plasmon overtones or sequential plasmon excitation are observed. These features are discussed in view of earlier results for planar macroscopic samples and free clusters of the same materials.

Intra-fractional per-beam adaptive workflow to mitigate the need for a rotating gantry during MRI-guided proton therapy.

The integration of real-time magnetic resonance imaging (MRI) guidance and proton therapy would potentially improve the proton dose steering capability by reducing daily uncertainties due to anatomical variations. The use of a fixed beamline coupled with an axial patient couch rotation would greatly simplify the proton delivery with MRI guidance. Nonetheless, it is mandatory to assure that the plan quality is not deteriorated by the anatomical deformations due to patient rotation. In this work, an in-house tool allowing for intra-fractional per-beam adaptation of intensity-modulated proton plans (BeamAdapt) was implemented through features available in RayStation. A set of three MRIs was acquired for two healthy volunteers (V1,V2): (1) no rotation/static, (2) rotation to the right and (3) left.V1was rotated by 15°, to simulate a clinical pediatric abdominal case andV2by 45°, to simulate an extreme patient rotation case. For each volunteer, a total of four intensity-modulated pencil beam scanning plans were optimized on the static MRI using virtual abdominal targets and two-three posterior-oblique beams. Beam angles were defined according to the angulations on the rotated MRIs. With BeamAdapt, each original plan was initially converted into separate plans with one beam per plan. In an iterative order, individual beam doses were non-rigidly deformed to the rotated anatomies and re-optimized accounting for the consequent deformations and the beam doses delivered so far. For evaluation, the final accumulated dose distribution was propagated back to the static MRI. Planned and adapted dose distributions were compared by computing relative differences between dose-volume histogram metrics. Absolute target dose differences were on average below 1% and organs-at-risk mean dose differences were below 3%. With BeamAdapt, not only intra-fractional per-beam proton plan adaptation coupled with axial patient rotation is possible but also the need for a rotating gantry during MRI guidance might be mitigated.

Immunochemistry of the common antigen of Enterobacteriaceae (Kunin). Relation to lipopolysaccharide core structure.

Preparations of E. coli 014 lipopolysaccharide (LPS) contain a common enterobacterial antigen (CA) in large amounts or in an immunogenic form. Chemical analysis revealed, in addition to o-acetyl groups, only those sugars which are present in the basal core structure of the E. coli or Salmonella LPS (e.g., galactose, glucose, glucosamine, heptose, and ketodeoxyoctonate). On treatment with acetic acid (pH 3.2) at 100 degrees C for 1.5 hr, a fragment was liberated which after gel filtration on Sephadex G-50 appeared in the molecular weight range of 2-3 x 10(3). The fragment inhibited precipitation of alkali-treated E. coli 014 LPS by antibodies to CA from anti-E. coli 014 serum. It also inhibited hemagglutination between anti-CA antibodies and red cells coated with E. coli 08 LPS. Chemical analysis of the fragment indicated that it corresponded to the core region of E. coli 014 LPS. It contained a heptose and ketodeoxyoctonate in addition to glucose and galactose. However the fraction lacked glucosamine. Enterobacterial CA has previously been found to cross-react with colon antigen of ulcerative colitis. These results should provide a chemical basis for further studies of this cross-reactivity.

A dose dependence study of O(2) adsorbed on large Ar clusters.

An investigation of the behavior of O(2) molecules in and on O(2)-doped large (N approximately 8000) Ar host clusters has been performed by means of core and valence photoelectron spectroscopy. Data from pure O(2) and Ar clusters, as well as from O(2)-doped Ar clusters, are presented. The experimental data together with calculations of the binding energy shifts of oxygen molecular ions in and on the surface of a large host Ar cluster show that the diffusion behavior has a strong dependence on the doping pressure. We conclude that the oxygen molecules in the doped Ar host do not partake in band formation, since there is clear vibrational resolution in the spectral features stemming from screened O(2) (+) ions. This implies that valence photoelectron spectroscopy can be used to determine the geometrical structure of this and certain, similar, cluster systems.

Predictors for outcome after vacuum assisted closure therapy of peri-vascular surgical site infections in the groin.

OBJECTIVES: To assess outcomes (wound healing, amputation and mortality) after vacuum assisted closure (VAC) therapy of peri-vascular surgical site infections in the groin after arterial surgery. DESIGN: Retrospective study. MATERIALS: Thirty-three groins received VAC therapy between August 2004 and December 2006 at Vascular Centre, Malmö University Hospital. METHODS: Following surgical revision, VAC therapy was applied in the groin at a continuous topical negative pressure of 125 mmHg. The median follow up time was 16 months. RESULTS: Median age was 75 years. Twenty-three (70%) cases underwent surgery for lower limb ischaemia. Intestinal flora was present in 88% of the wound cultures. Median duration of VAC therapy was 20 days and 27 (82%) wounds healed within 55 days. One serious VAC associated bleeding and three late false femoral artery aneurysms were reported. The median cost of VAC treatment was 2.7% of the in-hospital costs. Synthetic vascular graft infection (n=21) was associated with adverse infection-related events (n=9; p=0.012). Non-healing wounds were associated with amputation (p=0.005) and death (p<0.001). CONCLUSIONS: VAC treated synthetic vascular graft infections in the groin were at a greater risk of developing infection-related complications. Non-healing surgical site infections after VAC therapy were associated with amputation and death.

Crystal structures of mouse class II alcohol dehydrogenase reveal determinants of substrate specificity and catalytic efficiency.

The structure of mouse class II alcohol dehydrogenase (ADH2) has been determined in a binary complex with the coenzyme NADH and in a ternary complex with both NADH and the inhibitor N-cyclohexylformamide to 2.2 A and 2.1 A resolution, respectively. The ADH2 dimer is asymmetric in the crystal with different orientations of the catalytic domains relative to the coenzyme-binding domains in the two subunits, resulting in a slightly different closure of the active-site cleft. Both conformations are about half way between the open apo structure and the closed holo structure of horse ADH1, thus resembling that of ADH3. The semi-open conformation and structural differences around the active-site cleft contribute to a substantially different substrate-binding pocket architecture as compared to other classes of alcohol dehydrogenase, and provide the structural basis for recognition and selectivity of alcohols and quinones. The active-site cleft is more voluminous than that of ADH1 but not as open and funnel-shaped as that of ADH3. The loop with residues 296-301 from the coenzyme-binding domain is short, thus opening up the pocket towards the coenzyme. On the opposite side, the loop with residues 114-121 stretches out over the inter-domain cleft. A cavity is formed below this loop and adds an appendix to the substrate-binding pocket. Asp301 is positioned at the entrance of the pocket and may control the binding of omega-hydroxy fatty acids, which act as inhibitors rather than substrates. Mouse ADH2 is known as an inefficient ADH with a slow hydrogen-transfer step. By replacing Pro47 with His, the alcohol dehydrogenase activity is restored. Here, the structure of this P47H mutant was determined in complex with NADH to 2.5 A resolution. His47 is suitably positioned to act as a catalytic base in the deprotonation of the substrate. Moreover, in the more closed subunit, the coenzyme is allowed a position closer to the catalytic zinc. This is consistent with hydrogen transfer from an alcoholate intermediate where the Pro/His replacement focuses on the function of the enzyme.

Melatonin-induced organelle movement in melanophores is coupled to tyrosine phosphorylation of a high molecular weight protein.

Melanophores, brown to black pigment cells from, for example, Xenopus laevis, contain mobile melanin filled organelles, and are well suited for studies on organelle movement. The intracellular regulation of the movement seems to be controlled by serine and threonine phosphorylations and dephosphorylations. Melatonin induces aggregation of the melanosomes to the cell centre through a G(i/o)-protein-coupled receptor, Mel1c, which leads to an inhibition of PKA and a stimulation of PP2A. However, this study shows that the melatonin-induced aggregation of melanosomes is also accompanied by tyrosine phosphorylation of a protein with a molecular weight of approximately 280 kDa. Cells pre-incubated with genistein, an inhibitor of tyrosine phosphorylations, showed inhibited melanosome movement after melatonin stimulation, and a lower degree of tyrosine phosphorylation of the approximately 280 kDa protein. The adenylyl cyclase activator forskolin, and the G(i/o) protein inhibitor pertussis toxin, also inhibited tyrosine phosphorylation of the approximately 280 kDa protein. The results indicate that melatonin stimulation generates tyrosine phosphorylation of a high molecular weight protein, an event that seems to be essential for melanosome aggregation.

Haemodynamic effects of a single large dose of insulin in open heart surgery.

The haemodynamic effects of a single dose of 0.35, 1.5 or 7.5 IU fast acting insulin X kg bw-1 were studied in 24 patients undergoing aortocoronary bypass grafting. No inotropic drugs were used. Blood glucose was measured using a continuous blood glucose monitoring system, and was kept at the preinsulin level by administration of a 40% glucose solution. Injection of 0.35 or 1.5 IU X kg bw-1 of insulin did not have significant haemodynamic effects. Injection of 7.5 IU X kg bw-1 of insulin resulted in significant changes in cardiac index (+20.8%) and in total peripheral resistance (-13.9%) within 2 min. After 10 min a reduction of 16.8% was found in the diastolic pulmonary artery pressure. These haemodynamic effects occurred before glucose had been infused. The arterial pressure and the heart rate were unaffected. It is concluded that the injection of 7.5 IU X kg bw-1 of insulin results in an increase in cardiac index in patients who have undergone open heart surgery. The effects are not primarily related to stimulation of glycolysis.

Alcohol dehydrogenase in human tissues: localisation of transcripts coding for five classes of the enzyme.

Tissue distribution of the five identified classes of human alcohol dehydrogenase was studied by assessment of mRNA levels in 23 adult and four fetal tissues. Alcohol dehydrogenase of class I was found in most tissues, brain and placenta excluded, but expression levels among tissues differed widely. The distribution pattern of class III transcripts was consistent with those of housekeeping enzymes while, in contrast, class IV transcripts were found only in stomach. Transcripts of multiple length were detected for most classes and were due to different gene products arising through the use of different poly-A signals or transcription from different gene loci. Both class II and class V showed a pattern of liver-enriched expression. However, low mRNA levels were detected also in stomach, pancreas and small intestine for class II, and in fetal kidney and small intestine for class V. Significantly higher levels of class V transcripts were present in fetal liver when compared with levels in adult liver, which suggests that human class V is a predominantly fetal alcohol dehydrogenase.

Aldehyde dismutase activity of human liver alcohol dehydrogenase.

Human alcohol dehydrogenases of class I and class II but not class III catalyse NAD+-dependent aldehyde oxidation in addition to the NADH-dependent aldehyde reduction. The two reactions are coupled, i.e. the enzymes display dismutase activity. Dismutase activity of recombinantly expressed human class I isozymes beta1beta1 and gamma2gamma2, class II and class III alcohol dehydrogenases was assayed with butanal as substrate by gas chromatographic-mass spectrometric quantitations of butanol and butyric acid. The class I gamma2gamma2 isozyme showed a pronounced dismutase activity with a high kcat, 1300 min(-1), and a moderate Km, 1.2 mM. The class I beta1beta1 isozyme and the class II alcohol dehydrogenase showed moderate catalytic efficiencies for dismutase activity with lower kcat values, 60-75 min(-1). 4-Methylpyrazole, a potent class I ADH inhibitor, inhibited the class I dismutation completely, but cyanamide, an inhibitor of mitochondrial aldehyde dehydrogenase, did not affect the dismutation. The dismutase reaction might be important for metabolism of aldehydes during inhibition or lack of mitochondrial aldehyde dehydrogenase activity.