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https://www.readbyqxmd.com/read/28644017/spectrally-undiscerned-isomers-might-lead-to-erroneous-determination-of-water-exchange-rates-of-paracest-eu-iii-agents
#1
Nevenka Cakić, Ben Tickner, Moritz Zaiss, David Esteban-Gómez, Carlos Platas-Iglesias, Goran Angelovski
We report a detailed study of the solution structure and water exchange rate of a Eu(III) complex with the cyclen-based ligand L(1), containing (S)-2-(2-acetamido)-3-(4-(trifluoromethyl)phenyl)propanoate pendant arms at positions 1 and 7 of the cyclen ring and acetylglycinate pendants at positions 4 and 10. The EuL(1) complex was characterized by a combination of NMR and luminescence spectroscopy and density functional theory (DFT) calculations. The chemical exchange saturation transfer (CEST) spectra obtained at different temperatures and saturation powers present a CEST signal attributed to the coordinated water molecule...
June 23, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28641669/effect-of-biological-and-mass-transfer-parameter-uncertainty-on-n%C3%A2-o-emission-estimates-from-wrrfs
#2
Kang Song, Willie F Harper, Yuki Takeuchi, Masaaki Hosomi, Akihiko Terada
  This research used the detailed activated sludge model (ASM) to investigate the effect of parameter uncertainty on nitrous oxide (N2O) emissions from biological wastewater treatment systems. Monte Carlo simulations accounted for uncertainty in the values of the microbial growth parameters and in the volumetric mass transfer coefficient for dissolved oxygen (kLaDO), and the results show that the detailed ASM predicted N2O emission of less than 4% (typically 1%) of the total influent <inline-graphic xmlns:xlink="http://www...
July 1, 2017: Water Environment Research: a Research Publication of the Water Environment Federation
https://www.readbyqxmd.com/read/28641443/dissecting-the-accountability-of-parameterized-and-parameter-free-single-hybrid-and-double-hybrid-functionals-for-photophysical-properties-of-tadf-based-oleds
#3
Mojtaba Alipour, Niloofar Karimi
Organic light emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) emitters are an attractive category of materials that have witnessed a booming development in recent years. In the present contribution, we scrutinize the accountability of parameterized and parameter-free single-hybrid (SH) and double-hybrid (DH) functionals through the two formalisms, full time-dependent density functional theory (TD-DFT) and Tamm-Dancoff approximation (TDA), for the estimation of photophysical properties like absorption energy, emission energy, zero-zero transition energy, and singlet-triplet energy splitting of TADF molecules...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641436/doping-as-a-means-to-probe-the-potential-dependence-of-dopamine-adsorption-on-carbon-based-surfaces-a-first-principles-study
#4
Anja Aarva, Tomi Laurila, Miguel A Caro
In this work, we study the adsorption characteristics of dopamine (DA), ascorbic acid (AA), and dopaminequinone (DAox) on carbonaceous electrodes. Our goal is to obtain a better understanding of the adsorption behavior of these analytes in order to promote the development of new carbon-based electrode materials for sensitive and selective detection of dopamine in vivo. Here we employ density functional theory-based simulations to reach a level of detail that cannot be achieved experimentally. To get a broader understanding of carbonaceous surfaces with different morphological characteristics, we compare three materials: graphene, diamond, and amorphous carbon (a-C)...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28640825/olfactory-learning-without-the-mushroom-bodies-spiking-neural-network-models-of-the-honeybee-lateral-antennal-lobe-tract-reveal-its-capacities-in-odour-memory-tasks-of-varied-complexities
#5
HaDi MaBouDi, Hideaki Shimazaki, Martin Giurfa, Lars Chittka
The honeybee olfactory system is a well-established model for understanding functional mechanisms of learning and memory. Olfactory stimuli are first processed in the antennal lobe, and then transferred to the mushroom body and lateral horn through dual pathways termed medial and lateral antennal lobe tracts (m-ALT and l-ALT). Recent studies reported that honeybees can perform elemental learning by associating an odour with a reward signal even after lesions in m-ALT or blocking the mushroom bodies. To test the hypothesis that the lateral pathway (l-ALT) is sufficient for elemental learning, we modelled local computation within glomeruli in antennal lobes with axons of projection neurons connecting to a decision neuron (LHN) in the lateral horn...
June 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28640598/structural-and-light-absorption-characteristics-of-complex-water-insoluble-organic-mixtures-in-urban-submicron-aerosols
#6
Qingcai Chen, Fumikazu Ikemori, Yuua Nakamura, Petr Vodicka, Kimitaka Kawamura, Michihiro Mochida
Submicrometer aerosols in the urban atmosphere of Nagoya, Japan, were collected in late winter and early spring, and the water-insoluble organic matter (WISOM) in the samples were fractionated into six subfractions based on their polarities by using solvent and normal-phase solid-phase extractions: non-polar (F1), low-polar (F2 and F3), and medium-polar (F4, F5, and F6) fractions. The overall structural characteristics of these subfractions were then analyzed using Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, and high-resolution aerosol mass spectrometry...
June 22, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28640031/identifying-gaps-in-the-performance-of-pediatric-trainees-who-receive-marginal-unsatisfactory-ratings
#7
Su-Ting T Li, Daniel J Tancredi, Alan Schwartz, Ann Guillot, Ann Burke, R Franklin Trimm, Susan Guralnick, John D Mahan, Kimberly A Gifford
PURPOSE: To perform a derivation study to determine in which subcompetencies marginal/unsatisfactory pediatric residents had the greatest deficits compared with their satisfactorily performing peers and which subcompetencies best discriminated between marginal/unsatisfactory and satisfactorily performing residents. METHOD: Multi-institutional cohort study of all 21 milestones (rated on four or five levels) reported to the Accreditation Council for Graduate Medical Education, and global marginal/unsatisfactory versus satisfactory performance reported to the American Board of Pediatrics...
June 20, 2017: Academic Medicine: Journal of the Association of American Medical Colleges
https://www.readbyqxmd.com/read/28638768/spin-forbidden-branching-in-the-mechanism-of-the-intrinsic-haber-weiss-reaction
#8
Ezequiel F V Leitão, Elizete Ventura, Miguel A F de Souza, José M Riveros, Silmar A do Monte
The mechanism of the O2(⋅-) and H2O2 reaction (Haber-Weiss) under solvent-free conditions has been characterized at the DFT and CCSD(T) level of theory to account for the ease of this reaction in the gas phase and the formation of two different set of products (Blanksby et al., Angew. Chem. Int. Ed. 2007, 46, 4948). The reaction is shown to proceed through an electron-transfer process from the superoxide anion to hydrogen peroxide, along two pathways. While the O3(⋅-) + H2O products are formed from a spin-allowed reaction (on the doublet surface), the preferred products, O(⋅-)(H2O)+(3)O2, are formed through a spin-forbidden reaction as a result of a favorable crossing point between the doublet and quartet surface...
June 2017: ChemistryOpen
https://www.readbyqxmd.com/read/28637165/quantification-of-the-methane-concentration-using-anaerobic-oxidation-of-methane-coupled-to-extracellular-electron-transfer
#9
Yaohuan Gao, Hodon Ryu, Bruce E Rittmann, Abid Hussain, Hyung-Sool Lee
A biofilm anode acclimated with growth media containing acetate, then acetate+methane, and finally methane alone produced electrical current in a microbial electrochemical cell (MxC) fed with methane as the sole electron donor. Geobacter was the dominant genus for the bacterial domain (93%) in the biofilm anode, while methanogens (Methanocorpusculum labreanum and Methanosaeta concilii) accounted for 82% of the total archaeal clones in the biofilm. Fluorescence in situ hybridization (FISH) imaging clearly showed a biofilm of mixed bacteria and archaea, suggesting a syntrophic interaction between them for performing anaerobic oxidation of methane (AOM) in the biofilm anode...
June 13, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/28636366/oxygenation-via-c-h-c-c-bond-activation-with-molecular-oxygen
#10
Yu-Feng Liang, Ning Jiao
The selective oxidation of organic molecules is a fundamentally important component of modern synthetic chemistry. In the past decades, direct oxidative C-H and C-C bond functionalization has proved to be one of the most efficient and straightforward methods to synthesize complex products from simple and readily available starting materials. Among these oxidative processes, the use of molecular oxygen as a green and sustainable oxidant has attracted considerable attention because of its highly atom-economical, abundant, and environmentally friendly characteristics...
June 21, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28636313/iodine-iii-reagents-in-radical-chemistry
#11
Xi Wang, Armido Studer
The chemistry of hypervalent iodine(III) compounds has gained great interest over the past 30 years. Hypervalent iodine(III) compounds show valuable ionic reactivity due to their high electrophilicity but also express radical reactivity as single electron oxidants for carbon and heteroatom radical generation. Looking at ionic chemistry, these iodine(III) reagents can act as electrophiles to efficiently construct C-CF3, X-CF3 (X = heteroatom), C-Rf (Rf = perfluoroalkyl), X-Rf, C-N3, C-CN, S-CN, and C-X bonds...
June 21, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28633380/epigallocatechin-3-gallate-and-related-phenol-compounds-redirect-the-amyloidogenic-aggregation-pathway-of-ataxin-3-towards-non-toxic-aggregates-and-prevent-toxicity-in-neural-cells-and-caenorhabditis-elegans-animal-model
#12
Cristina Visentin, Francesca Pellistri, Antonino Natalello, Jacopo Vertemara, Marcella Bonanomi, Elena Gatta, Amanda Penco, Annalisa Relini, Luca De Gioia, Cristina Airoldi, Maria E Regonesi, Paolo Tortora
The protein ataxin-3 (ATX3) triggers an amyloid-related neurodegenerative disease when its polyglutamine stretch is expanded beyond a critical threshold. We formerly demonstrated that the polyphenol epigallocatechin-3-gallate (EGCG) could redirect amyloid aggregation of a full-length, expanded ATX3 (ATX3-Q55) towards non-toxic, soluble, SDS-resistant aggregates. Here, we have characterized other related phenol compounds, although smaller in size, i.e., (-)-epigallocatechin gallate (EGC), and gallic acid (GA)...
June 15, 2017: Human Molecular Genetics
https://www.readbyqxmd.com/read/28632501/evaluation-of-automatic-dose-rate-control-for-flat-panel-imaging-using-a-spatial-frequency-domain-figure-of-merit
#13
Michiel Dehairs, Hilde Bosmans, Walter Desmet, Nicholas W Marshall
Current automatic dose rate controls (ADRCs) of dynamic x-ray imaging systems adjust acquisition parameters in response to changes in patient thickness in order to achieve a constant signal level in the image receptor. This work compares a 3 parameter (3P) ADRC control to a more flexible 5-parameter (5P) method to meet this goal. A phantom composed of 15 composite poly(methyl) methacrylate (PMMA)/aluminium (Al) plates was imaged on a Siemens Artis Q dynamic system using standard 3P and 5P ADRC technique. Phantom thickness covered a water equivalent thickness range of 2...
June 20, 2017: Physics in Medicine and Biology
https://www.readbyqxmd.com/read/28631024/the-use-of-tibial-tuberosity-trochlear-groove-indices-based-on-joint-size-in-lower-limb-evaluation
#14
Peter Wilhelm Ferlic, Armin Runer, Florian Dirisamer, Peter Balcarek, Johannes Giesinger, Rainer Biedermann, Michael Christian Liebensteiner
PURPOSE: The correlation between tibial tuberosity-trochlear groove distance (TT-TG) and joint size, taking into account several different parameters of knee joint size as well as lower limb dimensions, is evaluated in order to assess whether TT-TG indices should be used in instead of absolute TT-TG values. METHODS: This study comprised a retrospective analysis of knee CT scans, including 36 cases with patellofemoral instability (PFI) and 30 controls. Besides TT-TG, five measures of knee joint size were evaluated in axial CT slices: medio-lateral femur width, antero-posterior lateral condylar height, medio-lateral width of the tibia, width of the patella and the proximal-distal joint size (TT-TE)...
June 19, 2017: International Orthopaedics
https://www.readbyqxmd.com/read/28629652/the-history-of-science-as-the-progress-of-the-human-spirit-the-historiography-of-astronomy-in-the-eighteenth-century
#15
Daniel Špelda
In the eighteenth century, the historiography of astronomy was part of a wider discussion concerning the history of the human spirit. The concept of the human spirit was very popular among Enlightenment authors because it gave the history of human knowledge continuity, unity and meaning. Using this concept, scientists and historians of science such as Montucla, Lalande, Bailly and Laplace could present the history of astronomy in terms of a progress towards contemporary science that was slow and could be interrupted at times, but was still constant, regular, and necessary...
June 2017: Studies in History and Philosophy of Science
https://www.readbyqxmd.com/read/28629632/rationale-for-immunological-approaches-to-breast-cancer-therapy
#16
Gwennaëlle C Monnot, Pedro Romero
Despite great advances in early detection, as well as surgical resection of breast tumours, breast cancer remains the deadliest cancer for women worldwide. Moreover, its incidence is without pair, accounting for twice as many new cancer cases as the second most prevalent cancer, colorectal carcinoma. There is therefore a strong need for new therapeutic approaches to breast cancers. Immunotherapies are novel treatment modalities which aim to use immune mediators to attack cancerous cells. Recent clinical results show that these may not only mediate tumour regressions but also cures in some cases...
June 16, 2017: Breast: Official Journal of the European Society of Mastology
https://www.readbyqxmd.com/read/28628313/tunneling-kinetics-and-non-adiabatic-proton-coupled-electron-transfer-in-proteins-the-effect-of-electric-fields-and-anharmonic-donor-acceptor-interactions
#17
Bridget Salna, Abdelkrim Benabbas, Douglas Russo, Paul M Champion
A proper description of proton donor-acceptor (D-A) distance fluctuations is crucial for understanding tunneling in proton-coupled electron transport (PCET). The typical harmonic approximation for the D-A potential results in a Gaussian probability distribution, which does not appropriately reflect the electronic repulsion forces that increase the energetic cost of sampling shorter D-A distances. Because these shorter distances are the primary channel for thermally activated tunneling, the analysis of tunneling kinetics depends sensitively on the inherently anharmonic nature of the D-A interaction...
June 19, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28625759/predictive-value-of-serum-hcg-concentrations-in-pregnancies-achieved-after-single-fresh-or-vitrified-warmed-blastocyst-transfer
#18
Galia Oron, Tal Shavit, Efrat Esh-Broder, Son Weon-Young, Togas Tulandi, Hananel Holzer
Possible differences between serum HCG levels in pregnancies achieved after transfer of a single fresh or a vitrified-warmed blastocyst were evaluated. Out of 1130 single blastocyst transfers resulting in positive HCG results, 789 were single fresh blastocyst transfers and 341 single vitrified-warmed blastocyst transfers. The initial serum HCG levels of 869 clinical intrauterine pregnancies were evaluated, 638 after the transfer of a single fresh blastocysts and 231 after the transfer of a single vitrified-warmed blastocysts...
May 30, 2017: Reproductive Biomedicine Online
https://www.readbyqxmd.com/read/28625210/household-everyday-functioning-in-the-internet-age-online-shopping-and-banking-skills-are-affected-in-hiv-associated-neurocognitive-disorders
#19
Steven Paul Woods, Jennifer E Iudicello, Erin E Morgan, Marizela Verduzco, Tyler V Smith, Clint Cushman
OBJECTIVES: The Internet is a fundamental tool for completing many different instrumental activities of daily living (IADL), including shopping and banking. Persons with HIV-associated Neurocognitive Disorders (HAND) are at heightened risk for IADL problems, but the extent to which HAND interferes with the performance of Internet-based household IADLs is not known. METHODS: Ninety-three individuals with HIV disease, 43 of whom were diagnosed with HAND, and 42 HIV- comparison participants completed Internet-based tests of shopping and banking...
June 19, 2017: Journal of the International Neuropsychological Society: JINS
https://www.readbyqxmd.com/read/28622872/processes-of-local-alcohol-policy-making-in-england-does-the-theory-of-policy-transfer-provide-useful-insights-into-public-health-decision-making
#20
Lucy Gavens, John Holmes, Penny Buykx, Frank de Vocht, Matt Egan, Daniel Grace, Karen Lock, John D Mooney, Alan Brennan
BACKGROUND AND AIMS: Recent years have seen a rise in new and innovative policies to reduce alcohol consumption and related harm in England, which can be implemented by local, as opposed to national, policy-makers. The aim of this paper is to explore the processes that underpin the adoption of these alcohol policies within local authorities. In particular, it aims to assess whether the concept of policy transfer (i.e. a process through which knowledge about policies in one place is used in the development of policies in another time or place) provides a useful model for understanding local alcohol policy-making...
June 13, 2017: Health & Place
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