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https://www.readbyqxmd.com/read/28327711/a-global-coupled-cluster-potential-energy-surface-for-hcl-oh-%C3%A2-cl-h2o
#1
Junxiang Zuo, Bin Zhao, Hua Guo, Daiqian Xie
A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by fitting 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b). The fitting is carried out using the permutation invariant polynomial-neural network (PIP-NN) method and has an error of 6.9 meV. The new PES has a slightly lower barrier for the atmospherically important HCl + OH → Cl + H2O reaction than the previous PES based on multi-reference configuration interaction (MRCI) calculations...
March 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28320608/antithrombotic-agents-for-secondary-prevention-after-acute-coronary-syndromes-a-systematic-review-and-network-meta-analysis
#2
Alexander C Fanaroff, Vic Hasselblad, Matthew T Roe, Deepak L Bhatt, Stefan K James, Ph Gabriel Steg, C Michael Gibson, E Magnus Ohman
BACKGROUND: Nine oral antithrombotic medications currently available in the United States and Europe have been studied in clinical trials for secondary prevention of cardiac events following acute coronary syndrome (ACS). Few combinations of these medications have been directly compared, and studies have used multiple different comparator regimens. METHODS: We performed a systematic review and network meta-analysis of randomized controlled trials evaluating one or more available oral antithrombotic therapies in patients with ACS or prior myocardial infarction (MI)...
March 14, 2017: International Journal of Cardiology
https://www.readbyqxmd.com/read/28303041/effect-of-triple-retrogradation-treatment-on-chickpea-resistant-starch-formation-and-its-characterization
#3
K Jagannadham, R Parimalavalli, A Surendra Babu
Chickpea starch was subjected to triple retrogradation cycle with time intervals of 24, 48 and 72 h. The impact on in vitro digestibility, functional, pasting and structural characteristics was investigated. Compared to native chickpea starch, the resistant starch (RS) content of triple retrograded starch was significantly increased with increased retrogradation time whereas slowly digestible starch content was decreased. Water binding capacity and solubility of triple retrograded starch were significantly increased whereas swelling power and pasting properties were decreased...
March 2017: Journal of Food Science and Technology
https://www.readbyqxmd.com/read/28299192/respiratory-rhythm-generation-triple-oscillator-hypothesis
#4
REVIEW
Tatiana M Anderson, Jan-Marino Ramirez
Breathing is vital for survival but also interesting from the perspective of rhythm generation. This rhythmic behavior is generated within the brainstem and is thought to emerge through the interaction between independent oscillatory neuronal networks. In mammals, breathing is composed of three phases - inspiration, post-inspiration, and active expiration - and this article discusses the concept that each phase is generated by anatomically distinct rhythm-generating networks: the preBötzinger complex (preBötC), the post-inspiratory complex (PiCo), and the lateral parafacial nucleus (pF L), respectively...
2017: F1000Research
https://www.readbyqxmd.com/read/28296417/nanoscale-tipping-bucket-effect-in-a-quantum-dot-transistor-based-counter
#5
F Hartmann, P Maier, M Rebello Sousa Dias, S Göpfert, L K Castelano, M Emmerling, C Schneider, S Höfling, M Kamp, Y V Pershin, G E Marques, V Lopez-Richard, L Worschech
Electronic circuits composed of one or more elements with inherent memory, that is, memristors, memcapacitors, and meminductors, offer lower circuit complexity and enhanced functionality for certain computational tasks. Networks of these elements are proposed for novel computational paradigms that rely on information processing and storage on the same physical platform. We show a nanoscaled memdevice able to act as an electronic analogue of tipping buckets that allows reducing the dimensionality and complexity of a sensing problem by transforming it into a counting problem...
March 20, 2017: Nano Letters
https://www.readbyqxmd.com/read/28281664/genetic-interactions-and-functional-analyses-of-the-fission-yeast-gsk3-and-amk2-single-and-double-mutants-defective-in-torc1-dependent-processes
#6
Charalampos Rallis, StJohn Townsend, Jürg Bähler
The Target of Rapamycin (TOR) signalling network plays important roles in aging and disease. The AMP-activated protein kinase (AMPK) and the Gsk3 kinase inhibit TOR during stress. We performed genetic interaction screens using synthetic genetic arrays (SGA) with gsk3 and amk2 as query mutants, the latter encoding the regulatory subunit of AMPK. We identified 69 negative and 82 positive common genetic interactors, with functions related to cellular growth and stress. The 120 gsk3-specific negative interactors included genes functioning in translation and ribosomes...
March 10, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28280820/tunable-white-light-emission-pmma-supported-film-materials-containing-lanthanide-coordination-polymers-preparation-characterization-and-properties
#7
Wei Chen, Ruiqing Fan, Huijie Zhang, Yuwei Dong, Ping Wang, Yulin Yang
A series of lanthanide coordination polymers(LnCPs) containing both light and heavy rare-earth elements, namely {[Eu2(pydc)3(H2O)]·2H2O}n (1-Eu, H2pydc = pyridine-2,3-dicarboxylic acid), [Ln(pyc)2(Hpyc)(NO3)]n (Ln = Nd (2-Nd), Sm (3-Sm), Eu (4-Eu), Gd (5-Gd), Tb (6-Tb), Ho (7-Ho), and Er (8-Er), Hpyc = pyridine-3-carboxylic acid), has been synthesized under hydro(solvo)thermal conditions and fully characterized. The crystal structure analysis indicates that in situ decarboxylation of H2pydc occurred in the synthesis process of 2-Nd-8-Er...
March 27, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28275958/comparative-effectiveness-of-adding-alogliptin-to-metformin-plus-sulfonylurea-with-other-dpp-4-inhibitors-in-type-2-diabetes-a-systematic-review-and-network-meta-analysis
#8
REVIEW
Stephen Kay, Amanda Strickson, Jorge Puelles, Ross Selby, Eugene Benson, Keith Tolley
INTRODUCTION: Alogliptin is an oral antihyperglycemic agent that is a selective inhibitor of the enzyme dipeptidyl peptidase-4 (DPP-4), approved for the treatment of type 2 diabetes mellitus (T2DM). There currently exists no comparative data to support the use of alogliptin in combination with metformin (met) and sulfonylurea (SU). A decision-focused network meta-analysis (NMA) was performed to compare the relative efficacy and safety of alogliptin 25 mg once daily to other DPP-4 inhibitors as part of a triple therapy regimen for patients inadequately controlled on metformin and SU dual therapy...
March 8, 2017: Diabetes Therapy: Research, Treatment and Education of Diabetes and related Disorders
https://www.readbyqxmd.com/read/28268906/a-comparison-of-the-cluster-span-threshold-and-the-union-of-shortest-paths-as-objective-thresholds-of-eeg-functional-connectivity-networks-from-beta-activity-in-alzheimer-s-disease
#9
Keith Smith, Daniel Abasolo, Javier Escudero
The Cluster-Span Threshold (CST) is a recently introduced unbiased threshold for functional connectivity networks. This binarisation technique offers a natural trade-off of sparsity and density of information by balancing the ratio of closed to open triples in the network topology. Here we present findings comparing it with the Union of Shortest Paths (USP), another recently proposed objective method. We analyse standard network metrics of binarised networks for sensitivity to clinical Alzheimer's disease in the Beta band of Electroencephalogram activity...
August 2016: Conference Proceedings: Annual International Conference of the IEEE Engineering in Medicine and Biology Society
https://www.readbyqxmd.com/read/28266149/iodne-an-integrated-optimization-method-for-identifying-the-deregulated-subnetwork-for-precision-medicine-in-cancer
#10
S Mounika Inavolu, J Renbarger, M Radovich, V Vasudevaraja, G H Kinnebrew, S Zhang, L Cheng
Subnetwork analysis can explore complex patterns of entire molecular pathways for the purpose of drug target identification. In this article, the gene expression profiles of a cohort of patients with breast cancer are integrated with protein-protein interaction (PPI) networks using, simultaneously, both edge scoring and node scoring. A novel optimization algorithm, integrated optimization method to identify deregulated subnetwork (IODNE), is developed to search for the optimal dysregulated subnetwork of the merged gene and protein network...
March 2017: CPT: Pharmacometrics & Systems Pharmacology
https://www.readbyqxmd.com/read/28259435/monitoring-the-aftermath-of-flint-drinking-water-contamination-crisis-another-case-of-sampling-bias
#11
Pierre Goovaerts
The delay in reporting high levels of lead in Flint drinking water, following the city's switch to the Flint River as its water supply, was partially caused by the biased selection of sampling sites away from the lead pipe network. Since Flint returned to its pre-crisis source of drinking water, the State has been monitoring water lead levels (WLL) at selected "sentinel" sites. In a first phase that lasted two months, 739 residences were sampled, most of them bi-weekly, to determine the general health of the distribution system and to track temporal changes in lead levels...
March 2, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28257648/genetic-determinants-of-clinical-heterogeneity-of-the-coronary-artery-disease-in-the-population-of-hyderabad-india
#12
Rayabarapu Pranavchand, Arramraju Sreenivas Kumar, Battini Mohan Reddy
BACKGROUND: Genetic predisposition to the clinical categories of coronary artery disease (anatomical viz., insignificant, single, double, and triple vessel diseases and phenotypic severity categories viz., angina, acute coronary syndrome, and myocardial infarction) is poorly understood. Particularly, the apolipoprotein genes clustered at 11q23.3 chromosomal region play a vital role in cholesterol homeostasis, and a large number of SNPs identified in this region need to be explored for their association with the clinical categories of CAD...
March 4, 2017: Human Genomics
https://www.readbyqxmd.com/read/28252136/anion-%C3%AF-recognition-between-m-cn-6-3-complexes-and-hat-cn-6-structural-matching-and-electronic-charge-density-modification
#13
Jedrzej Kobylarczyk, Dawid Pinkowicz, Monika Srebro-Hooper, James Hooper, Robert Podgajny
Hexacyanidometalates (M = Fe(III), Co(III)) and multisite anion receptor HAT(CN)6 (1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile) recognize each other in acetonitrile solution and self-assemble into the novel molecular networks (PPh4)3[M(CN)6][HAT(CN)6] (M = Fe, 1; Co, 2) and (AsPh4)3[M(CN)6][HAT(CN)6]·2MeCN·H2O (M = Fe, 3; Co, 4). 1-4 contain the stacked columns {[M(CN)6](3-);[HAT(CN)6]}∞ separated by the organic cations. All of the M-C[triple bond, length as m-dash]N vectors point collectively towards the centroids of pyrazine rings on neighboring HAT(CN)6 molecules, with Ncyanidecentroidpyrazine distances that are under 3 Å...
March 14, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28227107/a-comparison-of-the-cluster-span-threshold-and-the-union-of-shortest-paths-as-objective-thresholds-of-eeg-functional-connectivity-networks-from-beta-activity-in-alzheimer-s-disease
#14
Keith Smith, Daniel Abasolo, Javier Escudero, Keith Smith, Daniel Abasolo, Javier Escudero, Javier Escudero, Keith Smith, Daniel Abasolo
The Cluster-Span Threshold (CST) is a recently introduced unbiased threshold for functional connectivity networks. This binarisation technique offers a natural trade-off of sparsity and density of information by balancing the ratio of closed to open triples in the network topology. Here we present findings comparing it with the Union of Shortest Paths (USP), another recently proposed objective method. We analyse standard network metrics of binarised networks for sensitivity to clinical Alzheimer's disease in the Beta band of Electroencephalogram activity...
August 2016: Conference Proceedings: Annual International Conference of the IEEE Engineering in Medicine and Biology Society
https://www.readbyqxmd.com/read/28220251/triple-aim-improvement-for-individuals-services-and-society-in-dementia-care-the-dementianet-collaborative-care-approach
#15
M S Nieuwboer, A Richters, M A van der Marck
BACKGROUND: A redesigning of primary care is required to meet dementia patients' needs. In the Netherlands, current dementia care still falls short in areas including ad hoc collaboration, lack of feedback on quality to professionals involved, and insufficient implementation of established multidisciplinary guidelines. OBJECTIVE: DementiaNet is a collaborative care approach, which aims to reduce the burden of the disease on individuals, healthcare services and society via network-based care that encourages collaboration, enhances knowledge and skills and stimulates quality improvement cycles...
February 20, 2017: Zeitschrift Für Gerontologie und Geriatrie
https://www.readbyqxmd.com/read/28208633/compact-planar-ultrawideband-antennas-with-3-5-5-2-5-8-ghz-triple-band-notched-characteristics-for-internet-of-things-applications
#16
Jian Dong, Qianqian Li, Lianwen Deng
Ultrawideband (UWB) antennas, as core devices in high-speed wireless communication, are widely applied to mobile handsets, wireless sensor networks, and Internet of Things (IoT). A compact printed monopole antenna for UWB applications with triple band-notched characteristics is proposed in this paper. The antenna has a very compact size of 10 x 16 mm2 and is composed of a square slotted radiation patch and a narrow rectangular ground plane on the back of the substrate. First, by etching a pair of inverted T-shaped slots at the bottom of the radiation patch, one notched band at 5-6 GHz for rejecting the Wireless Local Area Network (WLAN) is generated...
February 10, 2017: Sensors
https://www.readbyqxmd.com/read/28199759/bioinspired-design-of-a-robust-elastomer-with-adaptive-recovery-via-triazolinedione-click-chemistry
#17
Jing Huang, Lijie Zhang, Zhenghai Tang, Siwu Wu, Nanying Ning, Haibin Sun, Baochun Guo
It is a significant but challenging task to simultaneously reinforce and functionalize diene rubbers. Inspired by "sacrificial bonds", the authors engineer sacrificial hydrogen bonds formed by pendent urazole groups in crosslinked solution-polymerized styrene butadiene rubber (SSBR) via triazolinedione click chemistry. This post-crosslinking modification reveals the effects of the sacrificial bonds based on a consistent covalent network. The "cage effect" of the pre-crosslinked network facilitates the heterogeneous distribution of urazole groups, leading to the formation of hydrogen-bonded multiplets...
February 15, 2017: Macromolecular Rapid Communications
https://www.readbyqxmd.com/read/28199083/shape-memory-hydrogels-evolution-of-structural-principles-to-enable-shape-switching-of-hydrophilic-polymer-networks
#18
Candy Löwenberg, Maria Balk, Christian Wischke, Marc Behl, Andreas Lendlein
The ability of hydrophilic chain segments in polymer networks to strongly interact with water allows the volumetric expansion of the material and formation of a hydrogel. When polymer chain segments undergo reversible hydration depending on environmental conditions, smart hydrogels can be realized, which are able to shrink/swell and thus alter their volume on demand. In contrast, implementing the capacity of hydrogels to switch their shape rather than volume demands more sophisticated chemical approaches and structural concepts...
February 15, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28198388/molecular-weaving-via-surface-templated-epitaxy-of-crystalline-coordination-networks
#19
Zhengbang Wang, Alfred Błaszczyk, Olaf Fuhr, Stefan Heissler, Christof Wöll, Marcel Mayor
One of the dream reactions in polymer chemistry is the bottom-up, self-assembled synthesis of polymer fabrics, with interwoven, one-dimensional fibres of monomolecular thickness forming planar pieces of textiles. We have made a major step towards realizing this goal by assembling sophisticated, quadritopic linkers into surface-mounted metal-organic frameworks. By sandwiching these quadritopic linkers between sacrificial metal-organic framework thin films, we obtained multi-heteroepitaxial, crystalline systems...
February 15, 2017: Nature Communications
https://www.readbyqxmd.com/read/28193257/bell-s-palsy-in-children-bellpic-protocol-for-a-multicentre-placebo-controlled-randomized-trial
#20
Franz E Babl, Mark T Mackay, Meredith L Borland, David W Herd, Amit Kochar, Jason Hort, Arjun Rao, John A Cheek, Jeremy Furyk, Lisa Barrow, Shane George, Michael Zhang, Kaya Gardiner, Katherine J Lee, Andrew Davidson, Robert Berkowitz, Frank Sullivan, Emily Porrello, Kim Marie Dalziel, Vicki Anderson, Ed Oakley, Sandy Hopper, Fiona Williams, Catherine Wilson, Amanda Williams, Stuart R Dalziel
BACKGROUND: Bell's palsy or acute idiopathic lower motor neurone facial paralysis is characterized by sudden onset paralysis or weakness of the muscles to one side of the face controlled by the facial nerve. While there is high level evidence in adults demonstrating an improvement in the rate of complete recovery of facial nerve function when treated with steroids compared with placebo, similar high level studies on the use of steroids in Bell's palsy in children are not available. The aim of this study is to assess the utility of steroids in Bell's palsy in children in a randomised placebo-controlled trial...
February 13, 2017: BMC Pediatrics
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