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Joschka Wolf, Markus Deiß, Artjom Krükow, Eberhard Tiemann, Brandon P Ruzic, Yujun Wang, José P D'Incao, Paul S Julienne, Johannes Hecker Denschlag
Experimental investigation of chemical reactions with full quantum state resolution for all reactants and products has been a long-term challenge. Here we prepare an ultracold few-body quantum state of reactants and demonstrate state-to-state chemistry for the recombination of three spin-polarized ultracold rubidium (Rb) atoms to form a weakly bound Rb2 molecule. The measured product distribution covers about 90% of the final products, and we are able to discriminate between product states with a level splitting as small as 20 megahertz multiplied by Planck's constant...
November 17, 2017: Science
Gautam Das, Peter N Taylor, Heather Javaid, Brian P Tennant, John Geen, Andrew Aldridge, Onyebuchi Okosieme
OBJECTIVES: It is unclear whether seasonal variations in vitamin D concentrations affect the hypothalamo-pituitary-thyroid (HPT) axis. We investigated the seasonal variability of vitamin D and serum thyrotropin (TSH) levels and their inter-relationship. METHODS: Analysis of 401 patients referred with non-specific symptoms of tiredness who had simultaneous measurements of 25(OH)D3 and thyroid function. Patients were categorised according to the season of blood sampling and their vitamin D status...
November 16, 2017: Endocrine Practice
Tiantian Li, Nien-Yun Wu, Na Song, Greta S P Mok
PURPOSE: In targeted radionuclide therapy (TRT), a prior knowledge of the absorbed dose biodistribution is essential for pre-therapy treatment planning. Previously, we showed that non-rigid organ-by-organ registration in sequential quantitative SPECT images improved dose estimation. This study aims to investigate if sequential CT can further improve TRT dosimetric accuracy. METHODS: We simulated SPECT/CT acquisitions at 1, 12, 24, 72 and 144 h In-111 Zevalin post-injection using an analytical MEGP projector, modeling attenuation, scatter and collimator-detector response...
November 15, 2017: Annals of Nuclear Medicine
Grant J McGeechan, Dawn Phillips, Lynn Wilson, Vicki J Whittaker, Gillian O'Neill, Dorothy Newbury-Birch
PURPOSE: This paper outlines a service evaluation of an exercise referral scheme for adults suffering from a variety of physical or mental health conditions or who were deemed are at risk of developing such conditions. The evaluation aimed to assess the impact of the scheme at increasing physical activity and at reducing BMI and waist circumference. METHOD: This was a retrospective evaluation looking at levels of physical activity and changes to anthropometric measures over a period of 6 months...
November 15, 2017: International Journal of Behavioral Medicine
Roman Schutski, Jinmo Zhao, Thomas M Henderson, Gustavo E Scuseria
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on the decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and canonical polyadic decomposition. While the original theory scales as O(N(6)) with respect to the number of basis functions, we demonstrate numerically that we achieve sub-millihartree difference from the original theory with O(N(4)) scaling. This is accomplished by solving directly for the factors that decompose the cluster operator...
November 14, 2017: Journal of Chemical Physics
Yangming Li, Randall A Bly, R Alex Harbison, Ian M Humphreys, Mark E Whipple, Blake Hannaford, Kris S Moe
Background  Most existing objective surgical motion analysis schemes are limited to structured surgical tasks or recognition of motion patterns for certain categories of surgeries. Analyzing instrument motion data with respect to anatomical structures can break the limit, and an anatomical region segmentation algorithm is required for the analysis. Methods  An atlas was generated by manually segmenting the skull base into nine regions, including left/right anterior/posterior ethmoid sinuses, frontal sinus, left and right maxillary sinuses, nasal airway, and sphenoid sinus...
December 2017: Journal of Neurological Surgery. Part B, Skull Base
Cuilin Zhang, Mary L Hediger, Paul S Albert, Jagteshwar Grewal, Anthony Sciscione, William A Grobman, Deborah A Wing, Roger B Newman, Ronald Wapner, Mary E D'Alton, Daniel Skupski, Michael P Nageotte, Angela C Ranzini, John Owen, Edward K Chien, Sabrina Craigo, Sungduk Kim, Katherine L Grantz, Germaine M Buck Louis
Importance: Despite the increasing prevalence of pregravid obesity, systematic evaluation of the association of maternal obesity with fetal growth trajectories is lacking. Objective: To characterize differences in fetal growth trajectories between obese and nonobese pregnant women, and to identify the timing of any observed differences. Design, Setting, and Participants: The Eunice Kennedy Shriver National Institute of Child Health and Human Development Fetal Growth Studies-Singletons study enrolled cohorts of pregnant women at 12 US health care institutions...
November 13, 2017: JAMA Pediatrics
Cathrin Edelmann, Ramesh Ghiassi, Deborah R Vogt, Martyn R Partridge, Ramin Khatami, Jörg D Leuppi, David Miedinger
Purpose: The aim of this study was to evaluate the validity of a new pictorial form of a screening test for obstructive sleep apnea syndrome (OSAS) - the pictorial Sleepiness and Sleep Apnoea Scale (pSSAS). Validation was performed in a sample of patients admitted to sleep clinics in the UK and Switzerland. Patients and methods: All study participants were investigated with objective sleep tests such as full-night-attended polysomnography or polygraphy. The pSSAS was validated by taking into account the individual result of the sleep study, sleep-related questionnaires and objective parameters such as body mass index (BMI) or neck circumference...
2017: Nature and Science of Sleep
Vahid Zadmajid, Rahman Mirzaee, Hamid Hoseinpour, Nazir Vahedi, Ian Anthony Ernest Butts
Knowledge of gamete quality is a prerequisite for developing techniques to fertilize eggs and rear offspring for hatchery production. Our objective was to develop assisted reproductive techniques, via hormonal induction of final oocyte maturation (FOM), for Longspine scraper, Capoeta trutta. Fish were administered injections of salmon gonadotropin-releasing hormone analogue containing anti-dopaminergic drug (Ovaprim™) or saline (control). Effects of Ovaprim on induction of ovulation, gamete quality, embryonic development, and larval survival were later examined with serum steroid hormone levels and ovarian histology...
October 23, 2017: Animal Reproduction Science
Rebecca Kristine Lindsey, Laurence E Fried, Nir Goldman
We present a new force field and development scheme for atomistic simulations of materials under extreme conditions. These models, which explicitly include two- and three-body interactions, are generated by fitting linear combinations of Chebyshev polynomials through force matching to trajectories from Kohn-Sham density functional theory (DFT). We apply our method to liquid carbon near the diamond/graphite/liquid triple point and at higher densities and temperatures, where metallization and many-body effects may be substantial...
November 7, 2017: Journal of Chemical Theory and Computation
Monika Nendza, Ralph Kühne, Anna Lombardo, Sebastian Strempel, Gerrit Schüürmann
Aquatic bioconcentration factors (BCFs) are critical in PBT (persistent, bioaccumulative, toxic) and risk assessment of chemicals. High costs and use of more than 100 fish per standard BCF study (OECD 305) call for alternative methods to replace as much in vivo testing as possible. The BCF waiving scheme is a screening tool combining QSAR classifications based on physicochemical properties related to the distribution (hydrophobicity, ionisation), persistence (biodegradability, hydrolysis), solubility and volatility (Henry's law constant) of substances in water bodies and aquatic biota to predict substances with low aquatic bioaccumulation (nonB, BCF<2000)...
November 3, 2017: Science of the Total Environment
Alessandro Sbrizzi, Oscar van der Heide, Martijn Cloos, Annette van der Toorn, Hans Hoogduin, Peter R Luijten, Cornelis A T van den Berg
Quantitative Magnetic Resonance Imaging (MRI) is based on a two-steps approach: estimation of the magnetic moments distribution inside the body, followed by a voxel-by-voxel quantification of the human tissue properties. This splitting simplifies the computations but poses several constraints on the measurement process, limiting its efficiency. Here, we perform quantitative MRI as a one step process; signal localization and parameter quantification are simultaneously obtained by the solution of a large scale nonlinear inversion problem based on first-principles...
November 8, 2017: Magnetic Resonance Imaging
Xiao-Ni Song, Yu-Ting Lu, Dan-Yi Yang, Sheng Wang, Tai-Jun Hang, Min Song
Fufang Niuhuang Xiaoyan capsule was a classical compound prescription with the efficacy of heat-clearing, detoxification, sedation and anti-inflammation, with cinnabaris as one of its active ingredients. The study focuses on the pharmacokinetics of mercury in rats after oral administration of cinnabaris and Fufang Niuhuang Xiaoyan capsule, in order to explore the effect of combined traditional Chinese medicines on mercury metabolism. In this study, the method of nitric-perchloric acid digestion system coupled with cold atomic-atomic fluorescence spectroscopy (CV-AFS) was adopted to accurately determine mercury in whole blood of rats...
July 2017: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
Omar Demerdash, Yuezhi Mao, Tianyi Liu, Martin Head-Gordon, Teresa Head-Gordon
In this work, we evaluate the accuracy of the classical AMOEBA model for representing many-body interactions, such as polarization, charge transfer, and Pauli repulsion and dispersion, through comparison against an energy decomposition method based on absolutely localized molecular orbitals (ALMO-EDA) for the water trimer and a variety of ion-water systems. When the 2- and 3-body contributions according to the many-body expansion are analyzed for the ion-water trimer systems examined here, the 3-body contributions to Pauli repulsion and dispersion are found to be negligible under ALMO-EDA, thereby supporting the validity of the pairwise-additive approximation in AMOEBA's 14-7 van der Waals term...
October 28, 2017: Journal of Chemical Physics
Stefan Grimme, Christoph Bannwarth, Eike Caldeweyher, Jana Pisarek, Andreas Hansen
A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies...
October 28, 2017: Journal of Chemical Physics
Kuan-Yu Liu, John M Herbert
Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao et al., ibid. 144, 164105 (2016)] have attempted to shed light on precision and accuracy issues affecting the many-body expansion (MBE), which only manifest in larger systems and thus have received scant attention in the literature. Many-body counterpoise (CP) corrections are shown to accelerate convergence of the MBE, which otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem calculations...
October 28, 2017: Journal of Chemical Physics
Lauren Clack, Manuela Scotoni, Aline Wolfensberger, Hugo Sax
Background: Healthcare workers' hands are the foremost means of pathogen transmission in healthcare, but detailed hand trajectories have been insufficiently researched so far. We developed and applied a new method to systematically document hand-to-surface exposures (HSE) to delineate true hand transmission pathways in real-life healthcare settings. Methods: A head-mounted camera and commercial coding software were used to capture ten active care episodes by eight nurses and two physicians and code HSE type and duration using a hierarchical coding scheme...
2017: Antimicrobial Resistance and Infection Control
Gal Ribak, Shay Barkan, Victoria Soroker
Predicting the dispersal of pest insects is important for pest management schemes. Flight-mills provide a simple way to evaluate the flight potential of insects, but there are several complications in relating tethered-flight to natural flight. We used high-speed video to evaluate the effect of flight-mill design on flight of the red palm weevil (Rynchophorous ferruginneus) in four variants of a flight-mill. Two variants had the rotating radial arm pivoted on the main shaft of the rotation axis, allowing freedom to elevate the arm as the insect applied lift force...
2017: PloS One
R Wulfert, U Seifert, T Speck
Entropic depletion forces arise between mesoscopic bodies that are immersed in a suspension of macromolecules, such as colloid-polymer mixtures. Here we consider the case of a driven colloidal probe in the presence of another, passive colloidal particle, both solvated in an ideal bath of small spherical particles. We calculate the nonequilibrium forces mediated by the depletants on the two colloidal particles within a dynamical superposition approximation (DSA) scheme. In order to assess the quality of this approximation, and to obtain the colloidal microstructure around the driven probe, we corroborate our theoretical results with Brownian dynamics simulations...
October 26, 2017: Soft Matter
David E Watson, Rosemarie Hunziker, John P Wikswo
Microphysiological systems (MPS), which include engineered organoids (EOs), single organ/tissue chips (TCs), and multiple organs interconnected to create miniature in vitro models of human physiological systems, are rapidly becoming effective tools for drug development and the mechanistic understanding of tissue physiology and pathophysiology. The second MPS thematic issue of Experimental Biology and Medicine comprises 15 articles by scientists and engineers from the National Institutes of Health, the IQ Consortium, the Food and Drug Administration, and Environmental Protection Agency, an MPS company, and academia...
October 2017: Experimental Biology and Medicine
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