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https://www.readbyqxmd.com/read/29166050/plane-wave-pseudopotential-implementation-and-performance-of-scan-meta-gga-exchange-correlation-functional-for-extended-systems
#1
Yi Yao, Yosuke Kanai
We present the implementation and performance of the strongly constrained and appropriately normed, SCAN, meta-GGA exchange-correlation (XC) approximation in the planewave-pseudopotential (PW-PP) formalism using the Troullier-Martins pseudopotential scheme. We studied its performance by applying the PW-PP implementation to several practical applications of interest in condensed matter sciences: (a) crystalline silicon and germanium, (b) martensitic phase transition energetics of phosphorene, and (c) a single water molecule physisorption on a graphene sheet...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29164849/an-emulsion-hydrogel-soft-motor-actuated-by-thermal-stimulation
#2
Hui Wang, Yuling Liang, Wei Gao, Renfeng Dong, Chaoyang Wang
An emulsion hydrogel motor (E-H-motor) constituted by low-boiling oil fuel and hydrogel matrix, is prepared through a simple yet versatile oil-in-water (O/W) emulsion template method. The E-H-motor can be efficiently propelled by the bubbles generated under thermal stimulus. As thermal-inducted explosion occurs inside the E-H-motor (diameter ~4.0 mm, length ~6.0 mm), the gas bubbles resulting from thermotropic phase transition are violently ejected from one side, leading to a fast speed of 14.78 ± 4.82 mm s-1 in a 60 oC aqueous solution...
November 22, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29164466/bioagents-and-silicon-promoting-fast-early-upland-rice-growth
#3
Thatyane Pereira de Sousa, Alan Carlos Alves de Souza, Marta Cristina Corsi de Filippi, Anna Cristina Lanna, Marcio Vinicius Cortês, Hugo Alves Pinheiro, Gisele Barata da Silva
Upland rice can overcome major challenges through the insertion of silicate fertilization and the presence of plant growth-promoting microorganisms (PGPMs) during its cultivation, as these factors promote an increase in vigor and plant disease resistance. Two consecutive experiments were conducted to evaluate the beneficial effects of silicon fertilization combined with the PGPM, Pseudomonas fluorensces, Burkholderia pyrrocinia, and a pool of Trichoderma asperellum, in upland rice seedlings, cultivar BRS Primavera CL: (a) E1, selecting PGPM type and Si doses for rice growth promotion and leaf blast supression, and (b) E2, evaluating physiological characteristics correlated with mechanisms involved in the higher vegetative growth in highlighted treatments from E1...
November 21, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29161574/fast-spectroscopic-monitoring-of-inhibitors-in-the-2g-ethanol-process
#4
Ariane S S Pinto, Marcelo P A Ribeiro, Cristiane S Farinas
One of the main challenges of second generation (2G) ethanol production is the high quantities of phenolic compounds and furan derivatives generated in the pretreatment of the lignocellulosic biomass, which inhibit the enzymatic hydrolysis and fermentation steps. Fast monitoring of these inhibitory compounds could provide better control of the pretreatment, hydrolysis, and fermentation processes by enabling the implementation of strategic process control actions. We investigated the feasibility of monitoring these inhibitory compounds by ultraviolet-visible (UV-Vis) spectroscopy associated with partial least squares (PLS) regression...
November 14, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/29161509/variation-in-the-supersaturation-and-phase-behavior-of-ezetimibe-amorphous-solid-dispersions-upon-dissolution-in-different-biorelevant-media
#5
Ahmed Elkhabaz, Sreya Sarkar, Janny K Dinh, Garth J Simpson, Lynne S Taylor
The delivery of poorly water-soluble drugs using amorphous solid dispersions (ASDs) has been widely acknowledged as a promising strategy for enhancing oral bioavailability. Upon dissolution, ASDs have accelerated dissolution rates and yield supersaturated solutions leading to higher apparent solubilities. Understanding the complex phase behavior of ASDs during dissolution is crucial for developing an effective formulation. Since the absorption of a lipophilic, high permeability drug is determined primarily by the intraluminal dissolution process and the final concentration achieved, there is a need for evaluation in biorelevant dissolution media that simulate both fasting and fed gastrointestinal states...
November 21, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/29157140/how-biomass-growth-mode-affects-ammonium-oxidation-start-up-and-nob-inhibition-in-the-partial-nitritation-of-cold-and-diluted-reject-water
#6
V Kouba, P Svehla, M Catrysse, L Prochazkova, H Radechovska, P Jenicek, J Bartacek
The inhibition of undesirable nitrite oxidizing bacteria (NOB) and desirable ammonium oxidizing bacteria (AOB) by free ammonia (FA) and free nitrous acid (FNA) in partial nitritation (PN) is crucially affected by the biomass growth mode (suspended sludge, biofilm, encapsulation). But, the limitations of these modes towards less concentrated reject waters (≤600 mg-N L(-1)) are unclear. Therefore, this work compares the start-up and stability of three PN sequencing batch reactors (SBRs) with biomass grown in one of the three modes: suspended sludge, biofilm and biomass encapsulated in polyvinyl alcohol (PVA) pellets...
November 21, 2017: Environmental Technology
https://www.readbyqxmd.com/read/29156561/adsorptive-stripping-voltammetric-determination-of-amaranth-and-tartrazine-in-drinks-and-gelatins-using-a-screen-printed-carbon-electrode
#7
Yeny Perdomo, Verónica Arancibia, Olimpo García-Beltrán, Edgar Nagles
A fast, sensitive, and selective method for the simultaneous determination of one pair of synthetic colorants commonly found mixed in food products, Amaranth (AM) and Tartrazine (TZ), based on their adsorption and oxidation on a screen-printed electrode (SPE) is presented. The variation of peak current with pH, supporting electrolyte, adsorption time, and adsorption potential were optimized using square wave adsorptive voltammetry. The optimal conditions were found to be: pH 3.2 (PBS), Eads 0.00 V, and tads 30 s...
November 18, 2017: Sensors
https://www.readbyqxmd.com/read/29155577/identification-of-conserved-water-sites-in-protein-structures-for-drug-design
#8
Marko Jukic, Janez Konc, Stanislav Gobec, Dusanka Janezic
Identification of conserved waters in protein structures is a challenging task with applications in molecular docking and protein stability prediction. As an alternative to computationally demanding simulations of proteins in water, experimental co-crystallized waters in the Protein Data Bank (PDB) in combination with a local structure alignment algorithm can be used for reliable prediction of conserved water sites. We developed the ProBiS H2O approach based on previously developed ProBiS algorithm, which enables identification of conserved water sites in proteins using experimental protein structures from the PDB or a set of custom protein structures available to the user...
November 20, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/29154977/polymer-nitric-oxide-donors-potentiate-the-treatment-of-experimental-solid-tumours-by-increasing-drug-accumulation-in-the-tumour-tissue
#9
M Studenovsky, L Sivak, O Sedlacek, R Konefal, V Horkova, T Etrych, M Kovar, B Rihova, M Sirova
The delivery of nitric oxide (NO) specifically to solid tumours was explored in this study as a strategy to augment the passive accumulation of nanomedicines in tumours induced by the Enhanced Permeability and Retention (EPR) effect. An increase in accumulation was achieved by the binding of the chemical precursor of NO, based on an organic nitrate, to a water-soluble synthetic polymer drug carrier. Four structurally different N-(2-hydroxypropyl)methacrylamide (HPMA)-based polymer NO donors were synthesized...
November 15, 2017: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/29154531/study-of-graphene-oxide-structural-features-for-catalytic-antibacterial-gas-sensing-and-metals-decontamination-environmental-applications
#10
Shamaila Sajjad, Sajjad Ahmed Khan Leghari, Anum Iqbal
This study represents a comprehensive review about the structural features of graphene oxide (GO) and its significance in environmental applications. Two Dimensional (2D) GO is tremendously focused in advanced carbon based nanomaterial for environmental applications due to its tunable physicochemical characteristics. Herein, we report foundational structural models of GO and explore the chemical bonding of oxygen moieties with graphite basal plane using various characterization tools. Moreover, the impact of these oxygen moieties and morphology of GO for the environmental applications such as removal of metal ions, catalytic, antibacterial and gas sensing abilities has here been critically reviewed for the first time...
November 20, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29153713/facile-modification-of-nanodiamonds-with-hyperbranched-polymers-based-on-supramolecular-chemistry-and-their-potential-for-drug-delivery
#11
Hongye Huang, Meiying Liu, Ruming Jiang, Junyu Chen, Liucheng Mao, Yuanqing Wen, Jianwen Tian, Naigen Zhou, Xiaoyong Zhang, Yen Wei
Due to their excellent chemical stability and remarkable biocompatibility, nanodiamonds (NDs) have received widespread research attention by the biomedical field. The excellent water dispersibility of NDs has significant importance for biomedical applications. Therefore, surface modification of NDs with hydrophilic polymers has been extensively investigated over the past few decades. In this study, we synthesize β-CD containing hyperbranched polymer functionalized ND (ND-β-CD-HPG) composites with high water dispersibility via supramolecular chemistry based on the host-guest interactions between β-Cyclodextrin (β-CD) and adamantine (Ad)...
November 9, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/29150138/new-hybrid-adsorbent-based-on-porphyrin-functionalized-silica-for-heavy-metals-removal-synthesis-characterization-isotherms-kinetics-and-thermodynamics-studies
#12
Smaail Radi, Chahrazad El Abiad, Nuno M M Moura, Maria A F Faustino, M Graça P M S Neves
The pollution of water resources due to the disposal of toxic heavy metals has been a growing global concern for the last decades. For this purpose, the search for effective and economic material based adsorbents is required, due to the efficiency of the process. In this work, a novel inorganic-organic hybrid material based on silica chemically modified with a porphyrin (SiNTPP), with a high metal removal efficiency, was developed. The new material was characterized using a set of suitable techniques such as (13)C NMR of the solid state, elemental analysis, FTIR, nitrogen adsorption-desorption isotherm, BET surface area, BJH pore sizes and scanning electron microscopy (SEM)...
November 7, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/29149735/carbamazepine-lamotrigine-levetiracetam-and-valproic-acid-in-dried-blood-spots-with-liquid-chromatography-tandem-mass-spectrometry-method-development-and-validation
#13
Camilla Linder, Anna Hansson, Sara Sadek, Lars L Gustafsson, Anton Pohanka
Monitoring of antiepileptic drugs in children with epilepsy require multiple visits at a clinic for blood collection. Dried blood spot sampling is an alternative way of collection, performed at home by self-collection and can save time and costs for patients and family members. The aim was to develop and validate an LC-MS/MS dried blood spot method for carbamazepine, lamotrigine, levetiracetam and valproic acid with the requirements of using standard equipment and material in a routine laboratory setting. Whatman-903 filter paper was utilized, and discs were punched into a 96 well plate with an automated puncher and barcode reading...
November 4, 2017: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
https://www.readbyqxmd.com/read/29149236/mutations-affecting-glycinergic-neurotransmission-in-hyperekplexia-increase-pain-sensitivity
#14
Pascal Henri Vuilleumier, Raphael Fritsche, Jürg Schliessbach, Bernhard Schmitt, Lars Arendt-Nielsen, Hanns Ulrich Zeilhofer, Michele Curatolo
Inhibitory interneurons in the spinal cord use glycine and GABA for fast inhibitory neurotransmission. While there is abundant research on these inhibitory pain pathways in animal models, their relevance in humans remains unclear, largely due to the limited possibility to manipulate selectively these pathways in humans. Hyperekplexia is a rare human disease that is caused by loss-of-function mutations in genes encoding for glycine receptors and glycine transporters. In the present study, we tested whether hyperekplexia patients display altered pain perception or central pain modulation compared with healthy subjects...
November 15, 2017: Brain: a Journal of Neurology
https://www.readbyqxmd.com/read/29148978/antidiabetic-and-in-vitro-antioxidant-effects-of-hydromethanol-extract-of-paullinia-pinnata-root-bark-in-alloxan-induced-diabetic-rat
#15
Onoja Samuel Okwudili, Nwachukwu Glory Chimaobi, Ezeja Maxwell Ikechukwu, Omeh Yusuf Ndukaku
Background The study evaluated phytochemical composition, antidiabetic, oral glucose tolerance test and in vitro antioxidant activities of hydromethanol extract of Paullinia pinnata root bark. Methods Cold maceration method was used in extract preparation and scavenging of 2,2-diphenyl-1-picrylhydrazyl radicals was used to evaluate antioxidant properties of the extract. Diabetes was induced with alloxan at the dose of 160 mg/kg. The antidiabetic activity of the extract was tested at doses of 50, 100 and 200 mg/kg, and glibenclamide was used as reference drug...
November 17, 2017: Journal of Complementary & Integrative Medicine
https://www.readbyqxmd.com/read/29148796/layer-by-layer-self-assembly-of-polyelectrolytic-block-copolymer-worms-on-a-planar-substrate
#16
Nicholas Penfold, Andrew J Parnell, Marta Molina, Pierre Verstraete, Johan Smets, Steven P Armes
Cationic and anionic block copolymer worms are prepared by polymerization-induced self-assembly (PISA) via reversible addition-fragmentation chain transfer (RAFT) aqueous dispersion copolymerization of 2-hydroxypropyl methacrylate (HPMA) and glycidyl methacrylate (GlyMA), using a binary mixture of a non-ionic poly(ethylene oxide) (PEO) macromolecular RAFT agent and either a cationic poly([2-(methacryloyloxy)ethyl] trimethylammonium chloride) (PQDMA) or an anionic poly(potassium 3-sulfopropyl methacrylate) (PKSPMA) macromolecular RAFT agent...
November 17, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29148721/ratiometric-fluorescence-sensing-and-real-time-detection-of-wa-ter-in-organic-solvents-with-one-pot-synthesis-of-ru-mil-101-al-nh2
#17
Hua-Qing Yin, Jichun Yang, Xue-Bo Yin
Ratiometric fluorescence detection attracts much attention because of its decreased environment influence and easy-to-differentiate color and intensity change. Herein, a guest-encapsulation metal organic framework (MOF), Ru@MIL-NH2, is prepared with 2-aminoterephthalic acid, AlCl3, and Ru(bpy)32+ by simple one-pot method for ratiometric fluorescence sensing of water in organic solvents. The rational selection of excitation wavelength provides dual emission at 465 and 615 nm from Ru@MIL-NH2 under single excitation of 300 nm...
November 17, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/29147443/4-nitroquinoline-1-oxide-induced-tongue-and-esophagus-carcinogenesis-in-obese-and-diabetic-tsod-mice
#18
Takuji Tanaka, Kunihiro Kawabata, Shigeyuki Sugie
Background: Obesity and diabetes mellitus are associated with lifestyle-related carcinogenesis. They are also risk factors of esophageal adenocarcinoma, but there are only a few reports on association between obesity/diabetes and development of squamous cell carcinoma in the oral cavity and esophagus. In this study, we therefore aimed to determine whether obesity and diabetes affect oral and esophageal carcinogenesis using model mice of obesity and diabetes, the Tsumura Suzuki obese diabetes (TSOD) and Tsumura Suzuki non-obesity (TSNO) control mice, which were treated with 4-nitroquinoline 1-oxide (4-NQO) to produce tongue and esophageal carcinomas...
August 2017: World Journal of Oncology
https://www.readbyqxmd.com/read/29145173/a-new-method-for-fast-extraction-and-determination-of-chlorophylls-in-natural-water
#19
Nianwei Qiu, Xiushun Wang, Feng Zhou
Algae collection and chlorophyll extraction are two troublesome steps in the traditional methods used for the determination of chlorophyll concentration in natural water. A new method was established in this study for fast collection and extraction of chlorophyll. Based on our results, the optimum centrifugation condition for collecting algae was determined as: 5000 g for 15 min at 4 °C, and the optimum dilution ratio of dimethyl sulfoxide: 90% acetone was 1:4. The specific steps were as follows: the algae in water samples were collected by centrifugation at 5000 g at 4 °C for 15 min...
November 16, 2017: Zeitschrift Für Naturforschung. C, A Journal of Biosciences
https://www.readbyqxmd.com/read/29145135/forced-and-long-term-degradation-assays-of-tenoxicam-piroxicam-and-meloxicam-in-river-water-degradation-products-and-adsorption-to-sediment
#20
Juan J Jiménez, Beatriz E Muñoz, María I Sánchez, Rafael Pardo
The fate of the pharmaceutical drugs tenoxicam, piroxicam and meloxicam in river water is evaluated here for first time. So, biological, photochemical and thermal degradation assays have been conducted to estimate their degradation rates and know their degradation products. Results indicated that the direct sunlight irradiation, without any protection, promoted a fast degradation of the oxicams while the chemical reactions in solution were less important. The biological degradation in water was negligible except for tenoxicam in whose case its influence was scarce...
October 25, 2017: Chemosphere
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