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https://www.readbyqxmd.com/read/28537743/er-3-photoluminescence-in-er2-c82-and-er2c2-c82-metallofullerenes-elucidated-by-density-functional-theory
#1
Jian Wang, Yuan-Yuan Zhao, Po-Heng Lee, Stephan Irle
Metallofullerenes with two erbium atoms encapsulated in IPR C82 cage isomers Cs-6 (I), C2v-9 (II), and C3v-8 (III) were investigated using density functional theory. The calculations suggest that erbium atoms assume a trivalent state with Er (4f(11)) valence electronic configuration in Er2@C82 and Er2C2@C82, where two electrons (6s(2)) per Er atom are transferred to the cage carrying four negative charges (C82(4-)), while the third electron is promoted from the 4f to the 5d shell, becoming involved in covalent bonding to near atoms...
May 24, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28527446/single-molecule-spin-orientation-control-by-an-electric-field
#2
Yachao Zhang
We report the effects of an electric field E on the spin orientations of nickelocene (Nc) deposited on the Cu surfaces by means of first-principles calculations. We employ the Hubbard-U corrected van der Waals density functional to take into account the strong correlation effects of the localized 3d electrons and the non-covalent binding involved in the molecule-surface coupling. We show that the deposited Nc molecule can switch between in-plane (in small E-field) and perpendicular magnetization (in large E-field)...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28523739/mechanisms-of-peptide-sex-pheromone-regulation-of-conjugation-in-enterococcus-faecalis
#3
Yuqing Chen, Arpan Bandyopadhyay, Briana K Kozlowicz, Heather A H Haemig, Albert Tai, Wei-Shou Hu, Gary M Dunny
In many gram positive bacteria, horizontal transfer and virulence are regulated by peptide-mediated cell-cell signaling. The heptapeptide cCF10 (C) activates conjugative transfer of the Enterococcus faecalis plasmid pCF10, whereas the iCF10 (I) peptide inhibits transfer. Both peptides bind to the same domain of the master transcription regulator PrgX, a repressor of transcription of the prgQ operon encoding conjugation genes. We show that repression of prgQ by PrgX tetramers requires formation of a pCF10 DNA loop where each of two PrgX DNA-binding sites is occupied by a dimer...
May 19, 2017: MicrobiologyOpen
https://www.readbyqxmd.com/read/28522252/optical-quality-of-rotationally-symmetrical-contact-lenses-derived-from-their-power-profiles
#4
Antonio J Del Águila-Carrasco, Daniel Monsálvez-Romín, Eleni Papadatou
PURPOSE: To present a methodology for evaluating the optical quality of rotationally symmetrical contact lenses (CLs) from a single power profile. METHODS: Simulated rotationally symmetrical power profiles corresponding to different CLs designs (monofocal, two-zone center-near bifocal, and four-zone center-distance bifocal) were used to calculate the wavefront error profile by means of numerical integration. Then, each lens wavefront error profile was spun around the center to obtain the lens wavefront error surface...
May 15, 2017: Contact Lens & Anterior Eye: the Journal of the British Contact Lens Association
https://www.readbyqxmd.com/read/28521803/physical-interface-dynamics-alter-how-robotic-exosuits-augment-human-movement-implications-for-optimizing-wearable-assistive-devices
#5
Matthew B Yandell, Brendan T Quinlivan, Dmitry Popov, Conor Walsh, Karl E Zelik
BACKGROUND: Wearable assistive devices have demonstrated the potential to improve mobility outcomes for individuals with disabilities, and to augment healthy human performance; however, these benefits depend on how effectively power is transmitted from the device to the human user. Quantifying and understanding this power transmission is challenging due to complex human-device interface dynamics that occur as biological tissues and physical interface materials deform and displace under load, absorbing and returning power...
May 18, 2017: Journal of Neuroengineering and Rehabilitation
https://www.readbyqxmd.com/read/28520411/alignment-based-prediction-of-sites-of-metabolism
#6
Christina de Bruyn Kops, Nils-Ole Friedrich, Johannes Kirchmair
Prediction of metabolically labile atom positions in a molecule (sites of metabolism) is a key component of the simulation of xenobiotic metabolism as a whole, providing crucial information for the development of safe and effective drugs. In 2008, an exploratory study was published in which sites of metabolism were derived based on molecular shape- and chemical feature-based alignment to a molecule whose site of metabolism (SoM) had been determined by experiments. We present a detailed analysis of the breadth of applicability of alignment-based SoM prediction, including transfer of the approach from a structure- to ligand-based method and extension of the applicability of the models from cytochrome P450 2C9 to all cytochrome P450 isozymes involved in drug metabolism...
May 18, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28518009/aeromedical-evacuation-using-extra-corporeal-life-support-after-resuscitated-cardiac-arrest
#7
David Gerard, Hervé Raffin, Guillaume Lebreton
BACKGROUND: Extra corporeal life support (ECLS) is presently first line therapy for refractory cardiogenic shock. Mobile circulatory support teams implant ECLS or extra corporeal membrane oxygenation (ECMO) in patients in the hospital without circulatory support. These patients are then transported to specialized centers. Here we report a case of sending a mobile circulatory support team abroad, followed by air ambulance evacuation, which, to our knowledge, has never been used as part of medical assistance abroad...
April 1, 2017: Aerospace Medicine and Human Performance
https://www.readbyqxmd.com/read/28514744/characterization-of-mouse-serum-exosomal-small-rna-content-the-origins-and-their-roles-in-modulating-inflammatory-response
#8
Xin Zhou, Zinan Jiao, Juling Ji, Shuyuan Li, Xiaodi Huang, Xiaoshuang Lu, Heng Zhao, Jingwen Peng, Xinya Chen, Qiuhong Ji, Yuhua Ji
In the last decade, although studies on exosomal microRNAs (miRNAs) derived from serum and other body fluids have increased dramatically; the contents and biological significance of serum exosomes under normal conditions remain unclear. In the present study, we profiled the small RNA content of mouse serum exosomes (mSEs) using small RNAseq and found that fragments of transfer RNAs (tRNAs) and miRNAs were the two predominant exosomal RNA species, accounting for approximately 60% and 10% of mapped reads, respectively...
April 27, 2017: Oncotarget
https://www.readbyqxmd.com/read/28514178/defect-mediated-electron-hole-separation-in-one-unit-cell-znin2s4-layers-for-boosted-solar-driven-co2-reduction
#9
Xingchen Jiao, Zongwei Chen, Xiaodong Li, Yongfu Sun, Shan Gao, Wensheng Yan, Chengming Wang, Qun Zhang, Yue Lin, Yi Luo, Yi Xie
The effect of defects on electron-hole separation is not always clear and is sometimes contradictory. Herein, we initially built clear models of two-dimensional atomic layers with tunable defect concentrations, and hence directly disclose the defect type and distribution at atomic level. As a prototype, defective one-unit-cell ZnIn2S4 atomic layers are successfully synthesized for the first time. Aberration-corrected scanning transmission electron microscopy directly manifests their distinct zinc vacancy concentrations, confirmed by electron spin resonance and X-ray fluorescence analysis...
May 17, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28513720/refinement-of-labile-hydrogen-positions-based-on-dft-calculations-of-1-h-nmr-chemical-shifts-comparison-with-x-ray-and-neutron-diffraction-methods
#10
Michael G Siskos, M Iqbal Choudhary, Ioannis P Gerothanassis
Numerous gas phase electron diffraction, ultra-fast electron diffraction, X-ray and neutron diffraction experiments on β-dicarbonyl compounds exhibiting enol-enol tautomeric equilibrium, with emphasis on acetylacetone and dibenzoylmethane, have so far been reported with conflicting results on the structural details of the O-HO intramolecular hydrogen bond and resulted in alternative hypotheses on the intramolecular hydrogen bond potential function either a double minimum potential corresponding to two tautomeric forms in equilibrium or a single symmetrical one...
May 17, 2017: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/28512037/understanding-behavior-under-nonverbal-transitive-inference-procedures-stimulus-control-topography-analyses
#11
Ann Galizio, Adam H Doughty, Dean C Williams, Kathryn J Saunders
Following training with verbal stimulus relations involving A is greater than B and B is greater than C, verbally-competent individuals reliably select A > C when asked "which is greater, A or C?" (i.e., verbal transitive inference). This result is easy to interpret. Nonhuman animals and humans with and without intellectual disabilities have been exposed to nonverbal transitive-inference procedures involving trained arbitrary stimulus relations. Following the training of A+B-, B+C-, C+D-, and D+E-, B reliably is selected over D (i...
May 13, 2017: Behavioural Processes
https://www.readbyqxmd.com/read/28511352/emission-inventory-and-environmental-distribution-of-decabromodiphenyl-ether-in-china
#12
Boya Zhang, Bu Zhao, Mengqi Yu, Jianbo Zhang
Decabromodiphenyl ether (decaBDE) is a highly brominated flame retardant that recent studies have identified as a potential persistent organic pollutant. Large amounts of decaBDE have been consumed and released in the environment in China, while no emission inventory has been available until now. In this study, a substance flow analysis was applied to establish the emission inventory of decaBDE in China from 1982 (the first year of decaBDE production in China) until 2013 based on activity data, transfer coefficients, and emission factors...
May 12, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28511110/determination-of-regional-relationships-among-salmonella-spp-isolated-from-retail-pork-circulating-in-the-chiang-mai-municipality-area-using-a-wgs-data-approach
#13
Prapas Patchanee, Thanaporn Eiamsam-Ang, Juntakarn Vanaseang, Phacharaporn Boonkhot, Pakpoom Tadee
Salmonella is recognized as a significant zoonotic foodborne pathogen, and pork products are involved in one-fifth of infections. Whole genome sequencing data of Salmonella isolated from retail's pork circulating in the Chiang Mai Municipality area between April 2013 and September 2014, were used to focus on genetic diversity and proven in pig-human transmission based on Multilocus Sequence Typing (MLST). Additionally, WGS data were used to investigate virulence genes, to assess the hazard or pathogenic potential transferred into the food production chain...
May 10, 2017: International Journal of Food Microbiology
https://www.readbyqxmd.com/read/28507235/assessing-the-strength-of-cardiac-and-sympathetic-baroreflex-controls-via-transfer-entropy-during-orthostatic-challenge
#14
Alberto Porta, Andrea Marchi, Vlasta Bari, Beatrice De Maria, Murray Esler, Elisabeth Lambert, Mathias Baumert
The study assesses the strength of the causal relation along baroreflex (BR) in humans during an incremental postural challenge soliciting the BR. Both cardiac BR (cBR) and sympathetic BR (sBR) were characterized via BR sequence approaches from spontaneous fluctuations of heart period (HP), systolic arterial pressure (SAP), diastolic arterial pressure (DAP) and muscle sympathetic nerve activity (MSNA). A model-based transfer entropy method was applied to quantify the strength of the coupling from SAP to HP and from DAP to MSNA...
June 28, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/28506479/the-spectrum-and-management-of-noniatrogenic-vascular-trauma-in-the-pediatric-population
#15
Ahmed Kayssi, Maged Metias, Jacob C Langer, Graham Roche-Nagle, Augusto Zani, Thomas L Forbes, Paul Wales, Sebastian K King
BACKGROUND: To describe the spectrum of noniatrogenic pediatric vascular injuries and their outcomes at a large tertiary pediatric hospital. METHODS: Retrospective review of a prospectively-maintained trauma database, identifying children with noniatrogenic vascular injuries managed between 1994 and 2014. RESULTS: A total of 198 patients were identified. Those patients with a digital or intracerebral vascular injury (92/198) were excluded from further analysis...
April 29, 2017: Journal of Pediatric Surgery
https://www.readbyqxmd.com/read/28500987/optimization-of-nbed-simulations-for-disc-detection-measurements
#16
Tim Grieb, Florian F Krause, Christoph Mahr, Dennis Zillmann, Knut Müller-Caspary, Marco Schowalter, Andreas Rosenauer
Nano-beam electron diffraction (NBED) is a method which can be applied to measure lattice strain and polarisation fields in strained layer heterostructures and transistors. To investigate precision, accuracy and spatial resolution of such measurements in dependence of properties of the specimen as well as electron optical parameters, simulations of NBED patterns are required which allow to predict the result of common disc-detection algorithms. In this paper we demonstrate by focusing on the detection of the central disc in crystalline silicon that such simulations require to take several experimental characteristics into account in order to obtain results which are comparable to those from experimental NBED patterns...
May 3, 2017: Ultramicroscopy
https://www.readbyqxmd.com/read/28499161/determination-of-the-henry-s-law-constants-of-low-volatility-compounds-via-the-measured-air-phase-transfer-coefficients
#17
Huan-Ping Chao, Jiunn-Fwu Lee, Cary T Chiou
Accurate Henry's law constants (H) are unavailable for the majority of organic pollutants, especially those having a low volatility. A novel kinetics-based experimental method is introduced to determine H for a wide range of low-H compounds. The method consists of measuring independently the water-to-air transfer coefficient (KL) and the associated air-phase transfer coefficient (kG) of a low-H chemical (solute) in water when KL ≅ kGH prevails according to the two-film theory. The kG for a solute is obtained via a developed gas-dynamic equation that relates kG to the solute molecular weight and the solute-vapor escaping efficiency (β) through a boundary air layer...
May 1, 2017: Water Research
https://www.readbyqxmd.com/read/28498924/major-role-of-pkpqil-like-plasmids-in-the-early-dissemination-of-kpc-type-carbapenemases-in-the-uk
#18
M Doumith, J Findlay, H Hirani, K L Hopkins, D M Livermore, A Dodgson, N Woodford
Objectives: Klebsiella pneumoniae carbapenemase (KPC)-producing Enterobacteriaceae were first seen in the UK in 2003 and have been increasingly reported since 2010, largely owing to an ongoing outbreak in North-West England. We examined the role of clonal spread and plasmid transmission in their emergence. Methods: : Isolates comprised KPC-positive K. pneumoniae ( n  =   33), Escherichia coli ( n  =   7) and Enterobacter spp. ( n  =   4) referred to the national reference laboratory between 2008 and 2010 from 17 UK centres, including three in North-West England...
May 11, 2017: Journal of Antimicrobial Chemotherapy
https://www.readbyqxmd.com/read/28495092/response-surface-fits-and-calibration-transfer-for-the-correction-of-the-oxygen-effect-in-the-quantification-of-carbon-dioxide-via-ftir-spectroscopy
#19
Felicia Seichter, Josef Vogt, Peter Radermacher, Boris Mizaikoff
During routine Fourier-Transform Infrared Spectroscopy (FTIR) based quantification of carbon dioxide in breath, it is necessary to account for a non-linear signal response to the analyte concentration and disturbance factors arising from the gas background matrix. These factors as well as day-to-day fluctuation should be corrected via calibration. We present a novel strategy to combine the information of previous calibrations with a minimal number of actual calibration measurements to obtain a precise calibration...
June 15, 2017: Analytica Chimica Acta
https://www.readbyqxmd.com/read/28492649/identifying-electrochemical-effects-in-a-thermal-electrochemical-co-driven-system-for-co2-capture
#20
Guang X Liu, Yun S Yu, Ying T Hong, Zao X Zhang, Jin J Wei, Geoff G X Wang
Currently, the most promising amine absorption system for CO2 capture still faces the challenges of heavy steam consumption and a high energy penalty. Thus, a new thermal-electrochemical co-driven system (TECS) for CO2 capture was developed to resolve these problems. In the TECS, unknown electrochemical behaviors are quite essential to assess the CO2 capture performance. Electrochemical experiments were designed using response surface methodology (RSM) to identify electrochemical effects. The results show that the cathode process is slow and difficult, which is the main limitation in improving the performance of the TECS...
May 24, 2017: Physical Chemistry Chemical Physics: PCCP
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