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https://www.readbyqxmd.com/read/29145035/controlled-stabilization-of-anionic-forms-of-the-uracil-derivatives-a-dft-study
#1
Margarita G Ilyina, Edward M Khamitov, Akhat G Mustafin, S L Khursan
Relative stabilities of the N1/N3/О5/О6 anions of 42 substituted uracils in gas phase and aqueous solutions have been theoretically studied using approximation IEFPCM (SMD) - TPSS/aug-cc-pVTZ. The specific solvation of uracil and its anions has been simulated with the first hydrate shell made up with 5 water molecules. The nonspecific solvation has been accounted in terms of the SMD model. We have found a series of relative stability under conditions of both specific and nonspecific hydration. The series is ranked according to the increase of the relative stability of the N3 anion...
November 11, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29144560/large-proton-affinity-enhancements-triggered-by-non-covalent-interactions
#2
Carlos Martín-Fernández, M Merced Montero-Campillo, Ibon Alkorta, Manuel Yáñez, Otilia Mó, José Elguero
The proton affinity of the hydroxyl group of a series of compounds YHxOH (x=0-3, Y = Li, Na, Be, Mg, B, Al, Si, P, S, Cl, H) always increases upon interaction with Lewis bases LB = NH3, H2CNH, HCN, according to electronic structure calculations carried out at the G4 level of theory. The LB:YHxOH complexes experiment proton affinity enhancements from 24.8 to 304.8 kJ·mol-1 on its OH group with respect to the free compounds. This enhancement is related to the ability of these YHxOH compounds, acting as Lewis acids, to form non-covalent interactions of different kinds...
November 16, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/29144281/preparation-of-rh-ag-bimetallic-nanoparticles-as-effective-catalyst-for-hydrogen-generation-from-hydrolysis-of-kbh4
#3
Liang Huang, Chengpeng Jiao, Liqiong Wang, Zili Huang, Feng Liang, Simin Liu, Yuhua Wang, Haijun Zhang, Shaowei Zhang
ISOBAM-104 protected Rh/Ag bimetallic nanoparticles (NPs) with average diameter less than 3.0 nm were synthesized by a co-reduction method. Ultraviolet-visible (UV-Vis) spectroscopy, transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM) and x-ray photoelectron spectroscopy (XPS) were employed to characterize the structure, particle size, and electronic structure of the prepared bimetallic NPs. The catalytic activities of prepared bimetallic NPs for hydrogen generation from hydrolysis of a basic KBH4 solution were evaluated in detail...
November 16, 2017: Nanotechnology
https://www.readbyqxmd.com/read/29143031/acid-base-machines-electrical-work-from-neutralization-reactions
#4
Gilberto Lima, William G Morais, Wellington J A S Gomes, Fritz Huguenin
We have developed an electrochemical system that performs electrical work due to changes in alkaline ion and proton activities associated with acidic solution neutralization. This system can be used to treat wastewater, contributing to sustainable growth. The system includes an electrochemical machine that operates between an acidic and a basic reservoir to produce work in cycles comprising four stages: two isothermal ionic insertion/de-insertion steps and two steps involving acid and base injection. On the basis of the mixing free energy associated with the reaction free energy, we have developed the thermodynamic formalism by considering reversible electrochemical processes to determine the maximum work performed by this acid-base machine and the efficiency...
November 16, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29141420/spectroscopic-characterization-of-the-complex-of-vinyl-radical-and-carbon-dioxide-matrix-isolation-and-ab-initio-study
#5
Sergey V Ryazantsev, Daniil A Tyurin, Vladimir I Feldman, Leonid Khriachtchev
We report on the preparation and vibrational characterization of the C2H3⋯CO2 complex, the first example of a stable intermolecular complex involving vinyl radicals. This complex was prepared in Ar and Kr matrices using UV photolysis of propiolic acid (HC3OOH) and subsequent thermal mobilization of H atoms. This preparation procedure provides vinyl radicals formed exclusively as a complex with CO2, without the presence of either CO2 or C2H3 monomers. The absorption bands corresponding to the ν5(C2H3), ν7(C2H3), ν8(C2H3), ν2(CO2), and ν3(CO2) modes of the C2H3⋯CO2 complex were detected experimentally...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29140154/no-difference-in-young-adult-athletes-resting-energy-expenditure-when-measured-under-inpatient-or-outpatient-conditions
#6
Julia L Bone, Louise M Burke
Low energy availability can place athletes at increased risk of injury and illness and can be detected by a low metabolic rate. The lowest metabolic rate is captured at the bedside, after an overnight fast and termed inpatient REE. Measurements done in a laboratory with a shorter overnight fast are termed outpatient REE. Although important to know what the lowest energy expenditure, a bedside measure and/or 12 h fast is not always practical or logistically possible particularly when you take into account an athlete's training schedule...
November 15, 2017: International Journal of Sport Nutrition and Exercise Metabolism
https://www.readbyqxmd.com/read/29138791/a-new-heteropolysaccharide-from-the-seed-husks-of-plantago-asiatica-l-with-its-thermal-and-antioxidant-properties
#7
Yuge Niu, Na Li, Sierkemideke Alaxi, Guoren Huang, Lei Chen, Ziqian Feng
A new heteropolysaccharide (PMH) with a molecular weight of 1.4 × 10(3) kDa was isolated from the seed husks of Plantago asiatica L. The monosaccharide composition of PMH was determined as glucose, xylose, arabinose, rhamnose, galactose and galacturonic acid with a molar ratio of 1.0 : 1.8 : 2.4 : 3.8 : 4.9 : 8.5. The backbone of PMH consisted of 1,4-β-d-GalpA with the side chains mainly composed of 1,3-α-d-Galp and 1,2-α-d-Galp which were attached to the O-3 of GlapA. The thermal analysis using the Flynn-Wall-Ozawa (FWO) method revealed that PMH had an apparent activation energy (Ea) of 173...
November 15, 2017: Food & Function
https://www.readbyqxmd.com/read/29136403/high-grade-cervical-intraepithelial-neoplasia-in-human-papillomavirus-self-sampling-of-screening-non-attenders
#8
J U H Lam, K M Elfström, D M Ejegod, H Pedersen, C Rygaard, M Rebolj, E Lynge, K E Juul, S K Kjær, J Dillner, J Bonde
BACKGROUND: Self-sampling for human papillomavirus (HPV) offered to women who do not participate in cervical cancer screening is an increasingly popular method to increase screening coverage. The rationale behind self-sampling is that unscreened women harbour a high proportion of undetected precancer lesions. Here, we compare the cervical intraepithelial neoplasia grade 2 or worse (⩾CIN2) detection rate between non-attenders who participated in self-sampling and women attending routine screening...
November 14, 2017: British Journal of Cancer
https://www.readbyqxmd.com/read/29133792/controlled-synthesis-of-conjugated-polycarbazole-polymers-via-structure-tuning-for-gas-storage-and-separation-applications
#9
Guoyan Li, Long Qin, Chan Yao, Yanhong Xu
A series of conjugated microporous polymers (CMPs) based on 1,3,6,8-tetrabromocarbazole (N4CMP-1-5) is synthesized via Suzuki cross-coupling or Sonogashira polycondensation. The porosity properties and surface area of these polymer networks can be finely tuned by using a linker with different geometries or strut length. These polymers show the Brunauer-Emmett-Tellerthe (BET) surface areas ranging from 592 to 1426 m(2) g(-1). The dominant pore sizes of the polymers on the basis of the different linker are located between 0...
November 13, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29133027/nutrient-analysis-of-kunapa-jala-and-pancha-gavya-and-their-evaluation-on-germination-of-ashwagandha-withania-somnifera-dunal-and-kalamegha-andrographis-paniculata-nees-seeds-a-comparative-study
#10
Gireesh M Ankad, Jagadishchandra Hiremath, R T Patil, H J Pramod, Harsha V Hegde
BACKGROUND: Vrikshayurveda, an ancient science of plant life described by Surapala, deals with healthy growth and productivity of plants, which has clearly outlined a systematized agricultural practice that insisted the use of Kunapa jala (KJ) and Pancha gavya (PG). OBJECTIVE: An experiment was conducted to validate KJ and PG by nutrient analysis and their effect on the germination parameters of Ashwagandha and Kalamegha seeds in comparison with other treatment groups...
November 10, 2017: Journal of Ayurveda and Integrative Medicine
https://www.readbyqxmd.com/read/29132062/risk-of-early-onset-prostate-cancer-associated-with-occupation-in-the-nordic-countries
#11
Kathryn Hughes Barry, Jan Ivar Martinsen, Michael C R Alavanja, Gabriella Andreotti, Aaron Blair, Johnni Hansen, Kristina Kjærheim, Stella Koutros, Elsebeth Lynge, Pär Sparèn, Laufey Tryggvadottir, Elisabete Weiderpass, Sonja I Berndt, Eero Pukkala
BACKGROUND: Early-onset prostate cancer is often more aggressive and may have a different aetiology than later-onset prostate cancer, but has been relatively little studied to date. We evaluated occupation in relation to early- and later-onset prostate cancer in a large pooled study. METHODS: We used occupational information from census data in five Nordic countries from 1960 to 1990. We identified prostate cancer cases diagnosed from 1961 to 2005 by linkage of census information to national cancer registries and calculated standardised incidence ratios (SIRs) separately for men aged 30-49 and those aged 50 or older...
November 10, 2017: European Journal of Cancer
https://www.readbyqxmd.com/read/29131959/computational-and-experimental-study-of-thermodynamics-of-the-reaction-of-titania-and-water-at-high-temperatures
#12
Quynhgiao N Nguyen, Charles W Bauschlicher, Dwight L Myers, Nathan S Jacobson, Elizabeth J Opila
The volatility of titanium dioxide (TiO2) in water vapor-containing environments at elevated temperatures is studied with both quantum chemical composite methods and the experimental transpiration method. The geometry and harmonic vibrational frequencies of TiO(OH)2(g) and Ti(OH)4(g) were computed using the coupled-cluster singles and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)]. The B3LYP density functional theory was used to compute corrections to the harmonic approximations...
November 13, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29131466/understanding-the-reactive-adsorption-of-h2s-and-co2-in-sodium-exchanged-zeolites
#13
Evgenii O Fetisov, Mansi S Shah, Christopher Knight, Michael Tsapatsis, Joern Ilja Siepmann
Purifying sour natural gas streams containing hydrogen sulfide and carbon dioxide has been a long-standing environmental and economic challenge. In the presence of cation-exchanged zeolites, these two acid gases can react to form carbonyl sulfide and water (H2S + CO2 <=> H2O + COS), but this reaction is rarely accounted for. In this work, we carry out reactive first-principles Monte Carlo (RxFPMC) simulations for mixtures of H2S and CO2 in all-silica and Na- exchanged forms of zeolite beta to understand the governing principles driving the enhanced conversion...
November 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/29128979/critical-reviews-of-1470-nm-laser-vaporization-on-benign-prostatic-hyperplasia
#14
Zhifeng Liu, Yongwei Zhao, Xingliang Wang, Mingshan Song, Benkang Shi
Benign prostatic hyperplasia (BPH) is recognized as the common chronic disease that affect majority of men in their elder ages. Nevertheless, there are no effective documents for BPH treatment. Even though great progression has been made on BPH by laser surgery, it also faces several challenges. In this study, our aims were to explore the effects of 1470-nm laser vaporization on BPH. For the research, a total of 170 BPH patients were enrolled. A 1470-nm laser vaporization apparatus was purchased for the surgery...
November 11, 2017: Lasers in Medical Science
https://www.readbyqxmd.com/read/29128216/strain-hardening-and-anisotropy-in-tensile-fracture-properties-of-sheared-model-mozzarella-cheeses
#15
Prateek Sharma, Peter A Munro, Tzvetelin T Dessev, Peter G Wiles, E Allen Foegeding
We studied the tensile fracture properties of model Mozzarella cheeses with varying amounts of shear work input (3.3-73.7 kJ/kg). After manufacture, cheeses were elongated by manual rolling at 65°C followed by tensile testing at 21°C on dumbbell-shaped samples cut both parallel and perpendicular to the rolling direction. Strain hardening parameters were estimated from stress-strain curves using 3 different methods. Fracture stress and strain for longitudinal samples did not vary significantly with shear work input up to 26...
November 8, 2017: Journal of Dairy Science
https://www.readbyqxmd.com/read/29127014/structural-insights-and-binding-of-a-natural-ligand-succinic-acid-with-serine-and-cysteine-proteases
#16
R Manohar, N H V Kutumbarao, Raghavendra Sashi Krishna Nagampalli, D Velmurugan, K Gunasekaran
In the age of growing infectious diseases, there is a great demand for new inhibitors which can exhibit minimum side effects. Owing to the importance of proteases in life cycle and invasion, they have been projected as attractive targets for structure based drug designing against microbes including viruses. Here we report the inhibitory activity of a well known natural compound succinic acid against both serine and cysteine proteases. The ligand is found co-crystallized with Bovine pancreatic trypsin in one of our crystallization trials and the diffraction data up to1...
November 7, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/29125747/alchemical-free-energy-calculations-for-nucleotide-mutations-in-protein-dna-complexes
#17
Vytautas Gapsys, Bert L de Groot
Nucleotide sequence dependent interactions between proteins and DNA are responsible for a wide range of gene regulatory functions. Accurate and generalizable methods to evaluate the strength of protein-DNA binding have been long sought after. While numerous computational approaches have been developed, most of them require fitting parameters to experimental data to a certain degree, e.g. machine learning algorithms or knowledge based statistical potentials. Molecular dynamics based free energy calculations offer a robust, system independent, first principles based method to calculate free energy differences upon nucleotide mutation...
November 10, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29124324/the-effect-of-mental-fatigue-on-critical-power-during-cycling-exercise
#18
Hawbeer Salam, Samuele M Marcora, James G Hopker
PURPOSE: Time to exhaustion (TTE) tests used in the determination of critical power (CP) and curvature constant (W') of the power-duration relationship are strongly influenced by the perception of effort (PE). This study aimed to investigate whether manipulation of the PE alters the CP and W'. METHODS: Eleven trained cyclists completed a series of TTE tests to establish CP and W' under two conditions, following a mentally fatiguing (MF), or a control (CON) task...
November 9, 2017: European Journal of Applied Physiology
https://www.readbyqxmd.com/read/29123504/the-minimum-biological-energy-quantum
#19
REVIEW
Volker Müller, Verena Hess
Some anaerobic archaea and bacteria live on substrates that do not allow the synthesis of one mol of ATP per mol of substrate via substrate level phosphorylation (SLP). Energy conservation in these cases is only possible by a chemiosmotic mechanism that involves the generation of an electrochemical ion gradient across the cytoplasmic membrane that then drives ATP synthesis via an ATP synthase. The minimal amount of energy required for ATP synthesis is thus dependent on the magnitude of the electrochemical ion gradient, the phosphorylation potential in the cell and the ion/ATP ratio of the ATP synthase...
2017: Frontiers in Microbiology
https://www.readbyqxmd.com/read/29123424/liver-related-morbidity-and-mortality-in-patients-with-chronic-hepatitis-c-and-cirrhosis-with-and-without-sustained-virologic-response
#20
Sofie Hallager, Steen Ladelund, Peer Brehm Christensen, Mette Kjær, Birgit Thorup Roege, Karin Elmegaard Grønbæk, Erika Belard, Toke S Barfod, Lone Galmstrup Madsen, Jan Gerstoft, Britta Tarp, Henrik Bygum Krarup, Nina Weis
Background: Chronic hepatitis C (CHC) causes liver cirrhosis in 5%-20% of patients, leading to increased morbidity and mortality. This study aimed to estimate liver-related morbidity and mortality among patients with CHC and cirrhosis in Denmark with and without antiviral treatment and sustained virologic response (SVR). Furthermore we aimed to estimate the rate of hepatocellular carcinoma (HCC) and decompensation associated with certain prognostic factors. Materials and methods: Patients with CHC and cirrhosis registered in the Danish Database for Hepatitis B and C were eligible...
2017: Clinical Epidemiology
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