bluuebunny/crossref_metadata_2025 huggingface dataset:
Resummation of the Brillouin‐Wigner Perturbation Series
Authors: Lee Seunghoon , Choi Cheol Ho , Lee Sangyoub
Published: February 2018

We present a new method of resumming the Brillouin‐Wigner perturbation series with Epstein‐Nesbet partitioning. Both the nondegenerate and quasi‐degenerate cases are considered. We illustrate the accuracy of the proposed resummed Brillouin‐Wigner perturbation theory for selected atoms and small molecules, as well as a simple model system like the quartic anharmonic oscillator. For the electronic structure problems, it is found that the present theory provides essentially the same results as the corresponding configuration‐interaction calculations at the level of the fourth‐order calculations.
New Methoxyflavone from Casimiroa sapota and the Biological Activities of Its Leaves Extract against Lead Acetate Induced Hepatotoxicity in Rats
Authors: Mostafa Nada M. , Abd El‐Ghffar Eman A. , Hegazy Hoda G. , Eldahshan Omayma A.
Published: February 2018

Flavonoids are agents with strong antioxidant properties and ameliorate many diseases associated with oxidative stress. Leaves of Casimiroa sapota were investigated for components and antioxidant/anti‐inflammatory activities against lead acetate ((AcO)2Pb) induced hepatotoxicity in rats. Three groups of male albino rats were administrated orally with vehicle or C. sapota (100 and 200 mg/kg b.w/day) for 28 days; other group was injected with sub‐acute dose (100 mg/kg b.w/day) of (AcO)2Pb. Three protective groups were injected with (AcO)2Pb (100 mg/kg b.w/day) for 7 days at day 22 after treatment with either C. sapota (100 or 200 mg/kg b.w/day) or silymarin (SILY) for 28 days. We isolated and identified, from C. sapota, a new compound for the 1st time in nature; 5,6,2′,3′‐tetramethoxyflavone in addition to the rare compound 5,6,3′‐trimethoxyflavone (second report of isolation from nature) and the known compound 5,6,2′,3′,4′‐pentamethoxyflavone. There is an improvement in all hemato‐biochemical parameters, antioxidant defense system and anti‐inflammatory cytokines of protective groups, which received C. sapota in dose dependent manner. The percentage of changes in all parameters measured in (AcO)2Pb groups that received vehicle, CS100, CS200 or SILY were 109.2, 37.3, 12.5%, and 1.2% compared with the healthy control group. The C. sapota groups confer a better antioxidant activity by preventing oxidative stress and inflammation in (AcO)2Pb treated rats. The compounds isolated are responsible at least in part for the observed protective effects.
Transformation of a Pt–CeO2 Mechanical Mixture of Pulsed‐Laser‐Ablated Nanoparticles to a Highly Active Catalyst for Carbon Monoxide Oxidation
Authors: Slavinskaya E. M. , Stadnichenko A. I. , Muravyov V. V. , Kardash T. Y. , Derevyannikova E. A. , Zaikovskii V. I. , Stonkus O. A. , Lapin I. N. , Svetlichnyi V. A. , Boronin A. I.
Published: February 2018

The pulsed laser ablation (PLA) in alcohol and water media was employed to prepare Pt and CeO2 PLA‐nanoparticles of different sizes and degrees of defectiveness. Interactions of metallic platinum and ceria particles were studied using the thermal activation of Pt–CeO2 mechanical mixtures in the CO+O2 reaction medium or O2 atmosphere. The thermal activation resulted in oxidized Pt2+/Pt4+ states of platinum in the surface solid solutions PtCeOx and/or PtOx clusters. Catalysts formed after calcination of the PLA‐ablated Pt–CeO2 mixtures in oxygen at 450–600 °C revealed CO conversion at very low temperatures up to 70 % depending on the conditions of PLA particles preparation and thermal activation of Pt–CeO2 mechanical mixture.
New Phosphorus‐Doped Perovskite Oxide as an Oxygen Reduction Reaction Electrocatalyst in an Alkaline Solution
Authors: Shen Yujuan , Zhu Yinlong , Sunarso Jaka , Guan Daqin , Liu Bo , Liu Hong , Zhou Wei , Shao Zongping
Published: February 2018

Because of their structural and compositional flexibility, perovskite oxides represent an attractive alternative electrocatalyst class to precious metals for the oxygen reduction reaction (ORR); an important reaction in fuel cells and metal–air batteries. Partial replacement of the original metal cation with another cation, namely, doping, can be used to tailor the ORR activity of perovskite, for which a metal has been exclusively used as the dopant component in the past. Herein, phosphorus is proposed as a non‐metal dopant for the cation site to develop a new perovskite family with the formula of La0.8Sr0.2Mn1−xPxO3−δ (x=0, 0.02, 0.05, and 0.1; denoted as LSM, LSMP0.02, LSMP0.05, and LSMP0.1, respectively). Powder XRD patterns reveal that the solubility of phosphorus in the perovskite structure is around 0.05. Rotating ring‐disk electrode experiments in the form of linear‐sweep voltammetry scans demonstrated the best ORR performance for LSMP0.05, and also revealed close to a four‐electron ORR pathway for all four compositions. A chronoamperometric test (9000 s) and 500 cycle accelerated durability test demonstrated higher durability for LSMP0.05 relative to that of LSM and the commercial 20 wt % Pt/C catalyst. The higher ORR activity for LSMP0.05 is attributed to the optimised average valence of Mn, as evidenced by combined X‐ray photoelectron spectroscopy and soft X‐ray absorption spectroscopy data. Doping phosphorus into perovskites is an effective way to develop high‐performance electrocatalysts for ORR.
Mechanistic Exploration of the Transmetalation and Reductive Elimination Events Involving PdIV–Abnormal NHC Complexes in Suzuki–Miyaura Coupling Reactions: A DFT Study
Authors: Mondal Totan , De Sriman , Dutta Sayan , Koley Debasis
Published: February 2018

A comprehensive DFT (M06‐L‐D3(SMD)/BS2//M06‐L/BS1 level) investigation has been carried out to explore in detail the mechanism of the transmetalation and reductive elimination reactions of abnormal N‐heterocyclic carbene (aNHC) palladium(IV) complexes within the framework of Suzuki–Miyaura cross‐coupling reactions. Emphasis was placed on the role of base and the effect of countercations on the critical transmetalation and reductive elimination events involving palladium(IV) complexes. Of the two competing roles of the base, the route involving boronate formation followed by halide exchange prevails over that of direct halide exchange for the intermediates [PdIV(aNHC)(OMe)2Cl]−Na+ (pathway A), [PdIV(aNHC)(OMe)(Cl)2]−Na+ (pathway B), and [PdIV(aNHC)Cl3]−Na+ (pathway C) emanating from the oxidative addition reaction. The results of the calculations are in accordance with our previous theoretical findings of favorable energetics for palladium intermediates incorporating two coordinated methoxy groups. The negative role played by the countercation in the transmetalation step is mainly due to the overstabilization of the pre‐transmetalation intermediate, which is in line with experimental kinetic results. The anionic complexes exhibit greater affinity for the transmetalation and reductive elimination reactions than the neutral variants.
Selectivity Modulation and Structure of α/aza‐β3 Cyclic Antimicrobial Peptides
Authors: Laurencin Mathieu , Simon Matthieu , Fleury Yannick , Baudy‐Floc'h Michèle , Bondon Arnaud , Legrand Baptiste
Published: February 2018

Potent and selective antimicrobial cyclic pseudopeptides (ACPPs) mixing α‐ and aza‐β3‐amino acids were developed. Cyclopseudopeptide sequences were designed to investigate the impact of some intrinsic molecular parameters on their biological activities. Fine changes in the nature of the side chains strongly modulated the selectivity of the ACPPs with regard to hemolysis versus antimicrobial activity. The conformational preference of such compounds in various media was extensively studied, and the typical structure of cyclic α/aza‐β3‐pseudopeptides is described for the first time. Interestingly, such scaffolds are stabilized by successive inverse γ‐ and N‐N turns (hydrazino turns), a unique feature due to the aza‐β3 residues. The α‐amino acid side chains form a cluster on one face of the ring, while the aza‐β3‐amino acid side chains are projected around the ring in the equatorial orientation. Such structural data are particularly valuable to fine‐tune the bioactivity of these ACPPs by a structure‐based approach.
n‐Type Conjugated Polymer Based on Dicyanodistyrylbenzene and Naphthalene Diimide Units for All‐Polymer Solar Cells
Authors: He Baitian , Yin Qingwu , Zhang Jie , Jia Tao , Yang Xiye , Jiang Xiao‐Fang , Huang Fei , Cao Yong
Published: February 2018

All polymer solar cells (all‐PSCs), possessing superior mechanical strength and flexibility, offer the commercialization opportunity of the PSCs for flexible and portable devices. In this work, we designed and synthesized two copolymer acceptors based on dicyanodistyrylbenzene (DCB) and naphthalene diimide (NDI) units. The corresponding copolymer acceptors are denoted as PDCB‐NDI812 and PDCB‐NDI1014. The medium band gap copolymer PBDB‐T was selected as donor material for investigation of the photovoltaic performance. Two all‐PSCs devices showed power conversion efficiencies (PCE) of 4.26% and 3.43% for PDCB‐NDI812 and PDCB‐NDI1014, respectively. The improved PCE was ascribed to the higher short‐circuit current (JSC), greater charge carrier mobility and higher exciton dissociation probability of the PBDB‐T:PDCB‐NDI812 blend film. These results suggest that DCB unit and NDI unit based copolymer acceptors are promising candidates for high performance all‐PSCs.
A statewide program providing colorectal cancer screening to the uninsured of South Carolina
Authors: Eberth Jan M. , Thibault Annie , Caldwell Renay , Josey Michele J. , Qiang Beidi , Peña Edsel , LaFrance Delecia , Berger Franklin G.
Published: February 2018

BACKGROUND

Cancer screening rates are lowest in those without insurance or a regular provider. Since 2008, the Colorectal Cancer Prevention Network (CCPN) has provided open access colonoscopy to uninsured residents of South Carolina through established, statewide partnerships and patient navigation. Herein, we describe the structure, implementation, and clinical outcomes of this program.

METHODS

The CCPN provides access to colonoscopy screening at no cost to uninsured, asymptomatic patients aged 50‐64 years (African Americans age 45‐64 years are eligible) who live at or below 150% of the poverty line and seek medical care in free medical clinics, federally qualified health centers, or hospital‐based indigent practices in South Carolina. Screening is performed by board‐certified gastroenterologists. Descriptive statistics and regression analysis are used to describe the population screened, and to assess compliance rates and colonoscopy quality metrics.

RESULTS

Out of >4000 patients referred to the program, 1854 were deemed eligible, 1144 attended an in‐person navigation visit, and 1030 completed a colonoscopy; 909 were included in the final sample. Nearly 90% of participants exhibited good‐to‐excellent bowel preparation. An overall cecal intubation rate of 99% was measured. The polyp detection rate and adenoma detection rate were 63% and 36%, respectively, with male sex and urban residence positively associated with adenoma detection. Over 13% of participants had an advanced polyp, and 1% had a cancer diagnosis or surgical intervention.

CONCLUSION

The CCPN program is characterized by strong collaboration with clinicians statewide, low no‐show rates, and high colonoscopy quality. Future work will assess the effectiveness of the navigation approach and will explore the mechanisms driving higher adenoma detection in urban participants. Cancer 2018;124:1912‐20. © 2018 American Cancer Society.
Searching for the gut microbial contributing factors to social behavior in rodent models of autism spectrum disorder
Authors: Needham Brittany D. , Tang Weiyi , Wu Wei‐Li
Published: February 2018

Social impairment is one of the major symptoms in multiple psychiatric disorders, including autism spectrum disorder (ASD). Accumulated studies indicate a crucial role for the gut microbiota in social development, but these mechanisms remain unclear. This review focuses on two strategies adopted to elucidate the complicated relationship between gut bacteria and host social behavior. In a top‐down approach, researchers have attempted to correlate behavioral abnormalities with altered gut microbial profiles in rodent models of ASD, including BTBR mice, maternal immune activation (MIA), maternal valproic acid (VPA) and maternal high‐fat diet (MHFD) offspring. In a bottom‐up approach, researchers use germ‐free (GF) animals, antibiotics, probiotics or pathogens to manipulate the intestinal environment and ascertain effects on social behavior. The combination of both approaches will hopefully pinpoint specific bacterial communities that control host social behavior. Further discussion of how brain development and circuitry is impacted by depletion of gut microbiota is also included. The converging evidence strongly suggests that gut microbes affect host social behavior through the alteration of brain neural circuits. Investigation of intestinal microbiota and host social behavior will unveil any bidirectional communication between the gut and brain and provide alternative therapeutic targets for ASD. © 2018 Wiley Periodicals, Inc. Develop Neurobiol 78: 474–499, 2018
A semiarid fruit agroecosystem as a conservation‐friendly option for small mammals in an anthropized landscape in Mexico
Authors: Riojas‐López Mónica E. , Mellink Eric , Luévano Jaime
Published: February 2018

Many studies have addressed the potential of low‐input agroecosystems for biological conservation. However, most have been carried out on annual agroecosystems in temperate, developed countries. As agricultural surface will increase and natural protected areas alone will not warrant the conservation of biodiversity, it is crucial to include different types of agroecosystems in research and conservation efforts. In Mexico, perennial, low‐input, fruit‐oriented nopal orchards (Opuntia spp.), one of the few crops suitable for semiarid areas, are the 10th out of 61 most important fruit crops grown in the country. We assessed their value for conservation in an anthropized landscape by comparing their rodent assemblages with those in adjacent habitats and determined the influence of the latter on the rodent communities inside them. We live‐trapped rodents in 12 orchards and adjacent natural xeric shrubland, grassland, and cropland. We captured 19 different species, of which 17 used the orchards. Four are Mexican endemics. Orchards have higher α diversity, species richness, and abundance than cropland and grassland and are not different from shrubland. The dominant rodent species are the same in orchards and shrubland, and where these two meet they integrate into one habitat. Within‐habitat quality is a critical driver of the composition and diversity of rodent communities in the orchards studied, and the neighboring habitats do not modify them substantially. Increasing within‐patch heterogeneity beyond a certain level is at the expense of habitat integrity and produces small‐scale fragmentation reducing habitat quality. At a landscape scale, orchards contribute importantly to regional rodent diversity compared with other land use types, and appear to increase habitat connectivity between patches of shrubland. Orchards’ higher α diversity would give them higher ecological resilience and make them better suited than grassland and cropland to contribute to the conservation of local biota. Nopal orchards should be considered conservation allies and incorporated in regional conservation plans. Regrettably, their future is unwarranted as producers face low revenues and lack of governmental support. Our confirmation that orchards have an important, positive impact on biodiversity can be used as a strong argument to lobby for incentives to safeguard this environmental friendly, low‐input agroecosystem.
CRISPR/Cas9: A tool for immunological research
Authors: Hochheiser Katharina , Kueh Andrew J , Gebhardt Thomas , Herold Marco J
Published: February 2018

The CRISPR/Cas9‐system was originally identified as part of the adaptive immune system in bacteria and has since been adapted for the genetic manipulation of eukaryotic cells. The technique is of particular value for biomedical sciences, as it enables the genetic manipulation of cell lines and primary cells as well as whole organisms with unprecedented ease and efficiency. Furthermore, the CRISPR/Cas9‐technology has the potential for future therapeutic applications in the clinic. Here, we discuss the use of CRISPR/Cas9 for the genetic modification of haematopoietic cells and the generation of mouse models for immunological research. Additionally, we explain how the technique can be applied as a screening‐tool to identify genes involved in different immunological processes. Moreover, we will talk about recent extensions of using the CRISPR/Cas9 technology, such as a transcriptional activator or repressor. Finally, we discuss the first clinical trials that use CRISPR/Cas9 and discuss potential future applications.
Design of Graphene Nanoplatelet/Graphitic Carbon Nitride Heterojunctions by Vacuum Tube with Enhanced Photocatalytic and Electrochemical Response
Authors: Muhmood Tahir , Xia Mingzhu , Lei Wu , Wang Fengyun , Khan Muhammad Asim
Published: February 2018

The vacuum tube method has been used for the construction of nondestructive and physically stable graphitic carbon nitride/graphene nanoplatelet composites and their photocatalytic behavior studied by measuring different photoactivities, such as photocurrent, photoluminescence, and the photodegradation of tetracycline hydrochloride under visible‐light irradiation. The formation of a heterojunction was confirmed by XRD, TEM, SEM, FTIR, XPS, and Raman spectroscopy. The results of this research indicate that the vacuum tube method is a facile, economic, and environmentally friendly approach to the preparation of composites. An ion‐trapping experiment indicated that, under visible light, the most effective photocatalyst generated the superoxide radical (O2·–) and holes (h+) to achieve the complete degradation of tetracycline hydrochloride.
A Remarkable Influence of a Trifluoromethyl Group on the Reactions of β‐Mercaptoalcohols with Fluorinated α‐Bromoenones
Authors: Obijalska Emilia , Pawelec Maria , Mlostoń Grzegorz , Capperucci Antonella , Tanini Damiano , Heimgartner Heinz
Published: February 2018

Isomeric fluorinated α‐bromoenones react with dinucleophilic β‐mercaptoalcohols in CH2Cl2 at room temperature in the presence of Et3N in a multistep process. Depending on the position of the CF3 group, different O,S‐heterocycles or non‐cyclic products were obtained. With 3‐bromo‐1,1,1‐trifluorobut‐3‐en‐2‐ones derivatives of 1,4‐oxathianes were formed, but isomeric 2‐bromo‐4,4,4‐trifluorobut‐2‐en‐1‐ones yielded 1,3‐oxathiolanes or non‐cyclic sulfides. The thia‐Michael addition is proposed as the initial step of the reaction, and the final heterocyclization is governed by the location of the CF3 group.
Carbon Nanomaterials‐based Electrochemical Immunoassay with β‐Galactosidase as Labels for Carcinoembryonic Antigen
Authors: Li Qunfang , Jin Jing , Lou Fangming , Xiao Yuan , Zhu Jianying , Zhang Shenghui
Published: February 2018

In this study, a novel signal‐amplified strategy for sensitive electrochemical sandwiched immunoassay of carcinoembryonic antigen (CEA) was constructed based on aminofunctionalized graphene oxide (GO‐NH2) supported AgNPs used as catalytic labels of secondary anti‐CEA and β‐galactosidase (β‐Gal), Meanwhile, sulfhydrylation single‐wall carbon nanotubes (SWCNTs‐SH) as substrate materials embellished gold electrode through Au‐SH and connected with gold nanoparticles to form anti‐CEA/AuNPs/SWCNTs‐SH/Au sensing platform through layer‐by‐layer. In the presence of analyte CEA, a sandwich‐type immunoassay format was employed for determination of CEA by using the labeled β‐Gal toward the reduction of p‐aminophenyl galactopyranoside (PAPG) and the redox reaction of AgNPs. Under optimal conditions, the increase in the current was proportional to the concentration of CEA from 0.1 pg/mL to 200 ng/mL. The detection limit (LOD) was 0.036 pg/mL CEA at 3σ. The electrochemical immunoassay displayed an acceptable precision, selectivity, stability. Clinical serum specimens were assayed with the method, and the results were in acceptable agreement with those obtained from the referenced electrochemiluminescent method.
How can Electrode Surface Modification Benefit Electroanalysis?
Authors: Tanner Eden E. L. , Compton Richard G.
Published: February 2018

This Perspective critically evaluates the ways in which electrode surface modification affects the effectiveness of electroanalytical techniques. The use of various voltammetric techniques, the role of modification in increasing selectivity, the manipulation of electron transfer kinetics, as well as the impact of increased surface area are discussed. It is critical that the motivations and physical implications of altering the electrode surface are properly understood before intricate, impractical modifications are employed that do not significantly improve the performance of the sensor.
Stability constants of adducts of succinate copper(II) complexes with β‐cyclodextrin determined by capillary electrophoresis
Authors: Sursyakova Viktoria V. , Rubaylo Anatoly I.
Published: February 2018

Cyclodextrins (CD) form inclusion complexes with different “guests” owing to the fact that the shape of the CD molecule is a truncated cone with a hydrophobic cavity. The adducts of CD with metal complexes remain scantily explored. In this study, the stability constants of the adducts between succinate copper(II) complexes and β‐CD was determined using capillary electrophoresis. The β‐CD concentration in background electrolytes (BGE) was found to influence on the effective electrophoretic mobility of the copper(II) complexes in succinate BGEs. It was shown that succinic acid and its anions and copper(II) ions did not form a significant amount of the inclusion complexes with β‐CD and the mobility change was caused by the adduct formation between succinate copper(II) complexes and β‐CD. The stability constants of these adducts were determined at 25°С and ionic strength of 0.100 M: log β(CuL22−/β‐CD) = 1.76 ± 0.06, log β(CuL0/β‐CD) = 0.98 ± 0.09. The [CuHL]+ and [CuHL2]− species were found to do not form adducts with β‐CD.
Specific glycine to alanine mutation eliminates dynamic interaction of polymeric GlyT1a N‐terminus with Coomassie Brilliant Blue G‐250
Authors: Baliova Martina , Jursky Frantisek
Published: February 2018

We previously found that multimeric GlyT1aN16 protein exhibits increased diffusion in a polyacrylamide gel and shows an unusual time‐dependent absorbance rearrangement, as revealed by the Bradford assay. Here, we find that glycine to alanine mutation eliminates the absorbance shift, but not the altered diffusion properties of GlyT1aN16, indicating that these two phenomena are not interconnected. The absorbance shift is apparent with both native and urea‐denatured GlyT1aN16, suggesting that the effect is either not dependent on protein structure, or the required structure is restored very quickly following denaturant removal. In the far‐UV spectra, circular dichroism (CD) curves for both wild‐type and mutated GlyT1aN16 are under the zero line, indicating largely unstructured character. However, a significant shift of the mutant CD curve suggests possible microstructural heterogeneity. Deconvolution of the CD data indicates a potential 3‐fold increase in isolated helical content, which would inhibit an absorbance shift, as we demonstrated previously. These results suggest that, in addition to protein quantification, Coomassie Brilliant Blue G‐250 can be used to reveal certain properties of the secondary structure of proteins.
Studies of A‐site Deficient (Gd0.6Sr0.4)1–sFe0.8Co0.2O3–δ Cathodes in SOFCs
Authors: Hansen K. K.
Published: February 2018

A series of A‐site deficient Gd‐containing Fe‐Co‐based cathodes were synthesized using the glycine‐nitrate process. All the compounds consisted of two phases, i.e., a cubic and orthorhombic phase, as determined by powder X‐ray diffraction (XRD). The thermal expansion coefficient decreased with increasing A‐site deficiency, which could be because cobalt was expelled from the main phases. Likewise, the electrochemical activities of the Gd‐containing Fe‐Co‐based solid oxide fuel cell cathodes toward the reduction of oxygen ware improved by a factor of approximately 3 by making them A‐site deficient. The composition (Gd0.6Sr0.4)0.85Fe0.8Co0.2O3–δ showed the highest activity toward the reduction of oxygen among the five compounds. Electrochemical impedance spectroscopy estimated the area specific resistance as 5.77 Ω cm2 at 600 °C. The electrochemical impedance spectroscopy measurements revealed three arcs for most of the compounds at the three temperatures where the measurements were performed.
Intercomparison of snow water equivalent observations in the Northern Great Plains
Authors: Tuttle Samuel E. , Jacobs Jennifer M. , Vuyovich Carrie M. , Olheiser Carrie , Cho Eunsang
Published: February 2018

In the Northern Great Plains, melting snow is a primary driver of spring flooding, but limited knowledge of the magnitude and spatial distribution of snow water equivalent (SWE) hampers flood forecasting. Passive microwave remote sensing has the potential to enhance operational river flow forecasting but is not routinely incorporated in operational flood forecasting. We compare satellite passive microwave estimates from the Advanced Microwave Scanning Radiometer for the Earth Observing System (AMSR‐E) to the National Oceanic and Atmospheric Administration Office of Water Prediction (OWP) airborne gamma radiation snow survey and U.S. Army Corps of Engineers (USACE) ground snow survey SWE estimates in the Northern Great Plains from 2002 to 2011. AMSR‐E SWE estimates compare favourably with USACE SWE measurements in the low relief, low vegetation study area (mean difference = −3.8 mm, root mean squared difference [RMSD] = 34.7 mm), but less so with OWP airborne gamma SWE estimates (mean difference = −9.5 mm, RMSD = 42.7 mm). An error simulation suggests that up to half of the error in the former comparison is potentially due to subpixel scale SWE variability, limiting the maximum achievable RMSD between ground and satellite SWE to approximately 26–33 mm in the Northern Great Plains. The OWP gamma versus AMSR‐E SWE comparison yields larger error than the point‐scale USACE versus AMSR‐E comparison, despite a larger measurement footprint (5–7 km2 vs. a few square centimetres, respectively), suggesting that there are unshared errors between the USACE and OWP gamma SWE data.
Insights into agricultural influences and weathering processes from major ion patterns
Authors: van Geldern Robert , Schulte Peter , Mader Michael , Baier Alfons , Barth Johannes A.C. , Juhlke Tobias R. , Lee Kern
Published: February 2018

Karst areas and their catchments pose a great challenge for protection because fast conduit flow results in low natural attenuation of anthropogenic contaminants. Studies of the hydrochemistry of karst sources and river solutes are an important tool for securing and managing water resources. A study of the geochemical downriver evolution of the Wiesent River and its tributaries, located in a typical karst terrain, revealed unexpected downstream decreases of nitrate with maximum mean values of 30 mg/L at the source to minimum values of 18 mg/L near the river mouth. This trend persisted over the length of the river even though increased agricultural activities are evident in the downstream section of the catchment. This pattern is caused by fertilizer inputs via diffusive and fast conduits flow from karst lithology in the upstream area that may have reached the river's source even from beyond the hydrological catchment boundaries. Further downstream, these influences became diluted by tributary inputs that drain subcatchments dominated by claystone and sandstone lithologies that increased potassium and sulphate concentrations. Our findings indicate that bedrock geology remains the dominant control on the major ion chemistry of the Wiesent River and that agricultural influences are strongest near the headwaters despite increased land use further downstream, due to long‐term storage and accumulation in karst aquifers. This feature may not be unique to the Wiesent River system, as carbonates cover significant portions of the Earth's surface and subsequent work in other river systems could establish whether such patterns are ubiquitous worldwide.
Semiquantitative Evaluation of Muscle Repair by Diffusion Tensor Imaging in Mice
Authors: Hata Junichi , Mizuno Sakiko , Haga Yawara , Shimoda Masayuki , Kanai Yae , Chiba Kazuhiro , Okano Hideyuki , Nakamura Masaya , Horiuchi Keisuke
Published: February 2018

Muscle injury is one of the most common traumas in orthopedic and sports medicine. However, there are only a few treatment options with marginal clinical benefits for this condition. Muscle repair after injury involves multiple and complex processes, such as the inflammation phase, regeneration phase, and remodeling phase. To develop a treatment modality and to examine the efficacy of novel interventions and agents for patients with muscle injuries, it is essential to establish a reliable and sensitive method to monitor the changes in muscle structure and status during muscle repair. Diffusion‐weighted magnetic resonance imaging has been widely used to assess the diffusivity of water molecules in tissue. When it is used in combination with diffusion tensor imaging (DTI), the microstructure of muscle tissue can be indirectly depicted. In the present study, we evaluated the time‐course changes in the diffusivity and anisotropy in muscles by DTI and histology after injury in mice. We found that the diffusivity and anisotropy exhibit distinct kinetics during muscle repair and that these kinetics were significantly altered in mutant mice with a defect in muscle regeneration. Our data show that muscle repair processes can be readily evaluated and monitored by DTI technique and suggest that DTI can be clinically applied for assessing muscle injury and repair in humans. © 2018 The Authors. JBMR Plus is published by Wiley Periodicals, Inc. on behalf of American Society for Bone and Mineral Research.
Porous Organic Zirconium Phosphonate as Efficient Catalysts for the Catalytic Transfer Hydrogenation of Ethyl Levulinate to γ‐Valerolactone without External Hydrogen
Authors: Wang Jianjia , Wang Ruiying , Zi Huimin , Wang Haijun , Xia Yongmei , Liu Xiang
Published: February 2018

Organic hybrid zirconium phosphonate materials (ZrATMP, ZrEDTMPS, ZrDTPMPA, and ZrHEDP) were synthesized through reaction of organic phosphonic acid sodium salt and ZrOCl2 in water, which exhibited high catalytic activity on the conversion of ethyl levulinate (EL) to γ‐valerolactone (GVL) in the presence of isopropanol. The obtained catalysts were characterized by FT‐IR, TGA, XRD, BET, XPS, ICP‐AES, SEM, TEM, NH3‐TPD, and CO2‐TPD. The results demonstrate that the number of acid sites and basic sites between the layers of the catalysts play a very important role in promoting the conversion of EL to GVL and that the functional groups that exist in phosphates could regulate the number of acid and basic sites. Meanwhile, the catalysts could be easily separated from the reaction system and reused at least five times without any obvious decrease in activity or selectivity.
Novel Dual Two‐Dimensional Liquid Chromatography Online Coupled to Ultraviolet Detector, Fluorescence Detector, Ion‐Trap Mass Spectrometer for Short Peptide Amino Acid Sequence Determination with Bottom‐Up Strategy
Authors: Cheng Cheanyeh , Liao Chien‐Fu
Published: February 2018

A novel dual two‐dimensional (2D) high‐performance liquid chromatography (LC) setup coupled online to an ultraviolet (UV) detector, fluorescence (FL) detector, and ion‐trap mass spectrometer (MS) has been developed for determining the amino acid sequence of short peptides using a novel bottom‐up strategy. Short peptides were electrothermally hydrolyzed to shorter peptides and amino acid enantiomers. The first 2D LC‐UV and FL system was used to separate and identify the produced parent and daughter short peptides and amino acid isomers and enantiomers in the hydrolysate; the second 2D LC‐MS was used to identify the presence of cysteine and obtain the molecular mass signals and N‐terminal peptide fragment ion signals for parent and daughter short peptides. The identified amino acid enantiomers are used to form any possible short peptides by permutation and combination in an order from dipeptide to a tripeptide, to a tetrapeptide, and to even higher short peptides. The correct short peptides are confirmed by comparing the molecular weights of the constituent amino acid enantiomers and the molecular weights of identified short peptides together, with the characteristic N‐terminal peptide fragment ion signals. The amino acid sequence of the dipeptide ester aspartame and the tripeptide glutathione was successfully determined by this method.
Synthesis and Characterization of Catalysts Cu–ZnO Supported on Mesoporous Carbon FDU‐15
Authors: Ouyang Chong , Wei Hong , Li Qiaoqiao , Li Yandong , Duan Huamei , Liu Jiao
Published: February 2018

A new catalyst with uniformly distributed metal oxide is synthesized and characterized. The active centers Cu–ZnO of the designed catalyst are well distributed in the ordered mesoporous carbon FDU‐15 which has very high BET surface area and large pore volume. The effects of the amount of metal oxide loading, calcination temperature, and ramping rate on the resulting catalysts are investigated using N2‐physisorption, X‐ray diffraction, and scanning and electron microscopy. The results show that the Cu–ZnO particle size increases with the metal loading and calcination temperature, whereas it decreases with the ramping rate. When the metal loading is 20%, the calcination temperature is 700 °C, and the ramping rate is 20 °C/min, uniform metal oxide particles well distributed on the carbon support are obtained.
Oliceridine (TRV130), a Novel G Protein–Biased Ligand at the μ‐Opioid Receptor, Demonstrates a Predictable Relationship Between Plasma Concentrations and Pain Relief. I: Development of a Pharmacokinetic/Pharmacodynamic Model
Authors: Fossler Michael J. , Sadler Brian M. , Farrell Colm , Burt David A. , Pitsiu Maria , Skobieranda Franck , Soergel David G.
Published: February 2018

Conventional opioids bind to μ‐opioid receptors and activate 2 downstream signaling pathways: G‐protein coupling, linked to analgesia, and β‐arrestin recruitment, linked to opioid‐related adverse effects and limiting efficacy. Oliceridine (TRV130) is a novel G protein–biased ligand at the μ‐opioid receptor that differentially activates G‐protein coupling while mitigating β‐arrestin recruitment. Using data derived from both phase 1 studies in healthy volunteers as well as data from a phase 2 study examining the efficacy of oliceridine for the treatment of postbunionectomy pain, we have developed a population pharmacokinetic/pharmacodynamic model linking the pharmacokinetics of oliceridine to its effect on pain, as measured by the Numeric Pain Rating Scale score. Phase 1 data consisted of 145 subjects (88% male, 12% female), who received single doses of oliceridine ranging between 0.15 and 7 mg, as well as multiple doses ranging from 0.4 to 4.5 mg every 4–6 hours. Sixteen of these subjects were CYP2D6 poor metabolizers, who have lower oliceridine clearance than extensive metabolizers. Approximately 265 subjects (10% male, 90% female) came from the phase 2 study, in which they received active doses ranging from 0.5 to 4 mg every 3–4 hours. The final model was a 3‐compartment model that included covariates of body weight, sex, and CYP2D6 status. The PD model was an indirect response model linked to plasma oliceridine concentrations and included the placebo pain response over the 48‐hour treatment period. The EC50 for oliceridine on pain relief was estimated as 10.1 ng/mL (95%CI, 8.4–12.1 ng/mL). Model qualification showed that the model robustly reproduced the original data.
In vivo comparison of medialized dome and anatomic patellofemoral geometries using subject‐specific computational modeling
Authors: Ali Azhar A. , Mannen Erin M. , Rullkoetter Paul J. , Shelburne Kevin B.
Published: February 2018

Successful outcome following total knee arthroplasty (TKA) with patella resurfacing is partly determined by the restoration of patellofemoral (PF) function and recovery of the quadriceps mechanism. The current study compared two patellar TKA geometries (medialized dome and anatomic) to determine their impact on PF mechanics and quadriceps function. In‐vivo, subject‐specific patellar mechanics were evaluated using a sequential experimental and modeling approach. First, stereo radiography, marker‐based motion capture, and force plate data were collected for TKA patients (10 dome, 10 anatomic) performing a knee extension and lunge. Second, subject‐specific, whole‐body, musculoskeletal models, including 6 degrees‐of‐freedom (DOF) knee joint kinematics, were created for each subject and activity to predict quadriceps forces. Last, finite element models of each subject and activity were created to predict PF kinematics, patellar loading, moment arm, and patellar tendon angle. Differences in mechanics between dome and anatomic patients were highlighted during load‐bearing (lunge) activity. Anatomic subjects demonstrated greater PF flexion angles (avg. 11 ± 3°) compared to dome subjects during lunge. Similar to the natural knee, contact locations on the patella migrated inferior to superior as the knee flexed in anatomic subjects, but remained relatively superior in dome subjects. Differences in kinematics and contact location likely contributed to altered mechanics with anatomic subjects presenting greater load transfer from the quadriceps to the patellar tendon in deep flexion (>75°), and dome subjects demonstrating larger contact forces during lunge. Although there was substantial patient variability, evaluations of PF mechanics suggested improved quadriceps function and more natural kinematics in the anatomic design. © 2018 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 36:1910–1918, 2018.
Flower‐Like Multicompartment Micelles with Janus‐Core Self‐Assembled from Fluorocarbon‐Terminated Pluronics
Authors: Liu Hengchang , Feng Yujun
Published: February 2018

Multicompartment micelles (MCMs), whose cores have at least two compartments, show potential applications in various areas, but the synthesis of polymers for preparing MCMs is usually tedious and time‐consuming. In this work, two well‐defined telechelic fluorocarbon‐terminated triblock copolymers, F8‐PEO100‐PPO65‐PEO100‐F8 (F8‐F127‐F8) and F8‐PEO132‐PPO50‐PEO132‐F8 (F8‐F108‐F8), are synthesized via a single‐step coupling reaction of Pluronics F127 or F108 with perfluoro‐1‐octanesulfonyl fluoride and characterized by Fourier‐transform infrared and NMR spectroscopies, as well as gel permeation chromatography and surface tensiometry. Both of these fluorocarbon‐terminated Pluronics can self‐assemble into spherical MCMs with Janus‐core in aqueous solution, as evidenced by transmission electron microscopy imaging. Since the lipophilic block (PPO) and fluorophilic segments (F8) are separated by the hydrophilic blocks (PEO), these fluorocarbon‐terminated Pluronics will loop to give rise to flower‐like MCMs, and the calculations based on thermodynamics and dynamics support the formation of such unique aggregates. A “pre‐self‐assembly” mechanism is proposed to explain the formation process of flower‐like MCMs with Janus‐core prepared by these telechelic fluorocarbon‐terminated triblock copolymers.
Adaptive Polymeric Coatings with Self‐Reporting and Self‐Healing Dual Functions from Porous Core–Shell Nanostructures
Authors: Wang Jun‐Peng , Wang Jun‐Kuo , Zhou Qiong , Li Zhan , Han Yongsheng , Song Yan , Yang Shuo , Song Xiaoke , Qi Tao , Möhwald Helmuth , Shchukin Dmitry , Li Guo Liang
Published: February 2018

In biological system, early detection and treatment at the same moment is highly required. For synthetic materials, it is demanding to develop materials that possess self‐reporting of early damage and self‐healing simultaneously. This dual function is achieved in this work by introducing an intelligent pH‐responsive coatings based on poly(divinylbenzene)‐graft‐poly(divinylbenzene‐co‐methacrylic acid) (PDVB‐graft‐P(DVB‐co‐AA)) core–shell microspheres as smart components of the polymer coatings for corrosion protection. The key component, synthesized PDVB‐graft‐P(DVB‐co‐AA) core–shell microspheres are porous and pH responsive. The porosity allows for encapsulation of the corrosion inhibitor of benzotriazole and the fluorescent probe, coumarin. Both loading capacities can be up to about 15 wt%. The polymeric coatings doped with the synthesized microspheres can adapt immediately to the varied variation in pH value from the electrochemical corrosion reaction and release active molecules on demand onto the damaged cracks of the coatings on metal surfaces. It leads simultaneously to the dual functions of self‐healing and self‐reporting. The corrosion area can be self‐reported in 6 h, while the substrate can be protected at least for 1 month in 3.5 wt% NaCl solution. These pH‐responsive materials with self‐reporting and self‐healing dual functions are highly expected to have a bright future due to their smart, long‐lasting, recyclable, and multifunctional properties.
Voluntary Inhibition of Involuntary Groaning in Progressive Supranuclear Palsy
Authors: Mainka Tina , Hidding Ute , Buhmann Carsten , Haggard Patrick , Ganos Christos
Published: February 2018

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Association between glutathione peroxidase 1 codon 198 variant and the occurrence of breast cancer in Rwanda
Authors: Habyarimana Thierry , Bakri Youssef , Mugenzi Pacifique , Mazarati Jean Baptiste , Attaleb Mohammed , El Mzibri Mohammed
Published: February 2018

Background

Glutathione peroxidase 1 gene (GPX1) is one of the antioxidant enzyme that remove the reactive oxygen species in a continuous process. Since the identification of a well‐characterized functional polymorphism named p.Pro198Leu (rs1050450 C>T) in GPX1 gene, abundant studies have evaluated the association between p.Pro198Leu polymorphism and tumor risk in diverse population. But, the available results related to breast cancer are conflicting and absent in Africa. The present case–control study was planned to assess the presence of GPX1 Pro198Leu polymorphism in Rwanda population to determine whether it is associated with the risk of developing breast cancer.

Methods

Genomic DNA from peripheral blood leukocytes of 41 patients with breast cancer and 42 healthy controls were enrolled and genotyped GPX1 Pro198Leu polymorphism by PCR amplification and DNA sequencing.

Results

No significant difference in the frequencies of Pro/Pro (49%) and Pro/Leu (51%) genotypes in cancer cases and in controls (50% each) were found. The allelic frequencies of Pro and Leu were 74% versus 26% and 75% versus 25% in breast cancer cases and controls respectively. No association was observed in allele frequencies of Pro and Leu, and familial history. Only an overall association of GPX1 Pro198Leu with grade of cancer (Pro/Leu vs. Pro/Pro: p = .0200) was detected.

Conclusion

The result of this study suggested that GPX1 Pro198Leu polymorphism could not be a risk factor for breast cancer in Rwanda. However, large‐scale studies on the effect of this polymorphism on the factors disturbing the redox homeostasis are needed for conclusive understanding.
Current Level of Fish Consumption is Associated with Mortality in Chinese but not US Adults: New Findings From Two Nationwide Cohort Studies With 14 and 9.8 Years of Follow‐Up
Authors: Zhuang Pan , Wang Wenqiao , Wang Jun , Zhang Yu , Jiao Jingjing
Published: February 2018

Scope

Whether dietary fish consumption is linked to mortality remains unclear. We aim to investigate the association of fish consumption with mortality in Chinese and US nationwide populations.

Methods and results

We utilize data from China Health and Nutrition Survey (CHNS, n = 14 117) and National Health and Nutrition Examination Survey (NHANES, n = 33 221) including NHANES III conducted in 1988–1994 and continuous NHANES 1999–2010. Cox proportional hazards regression is used to estimate hazard ratios (HRs) and 95% confidence intervals (CIs). During a median follow‐up of 14 and 9.8 years for CHNS and NHANES, 1007 and 5209 deaths are documented, respectively. Among Chinese adults, increased fish intake is significantly associated with decreased total mortality. The multivariable‐adjusted HRs (95% CIs) across increasing categories of fish intake are 0.45 (0.36–0.56), 0.72 (0.60–0.86), and 0.70 (0.59–0.85) (p trend < 0.0001). However, fish intake is not associated with total mortality among US adults (p trend = 0.21). We only detected a borderline inverse association between fish intake and stroke mortality (p trend = 0.05), whereas a positive association with diabetes mortality in the third category of fish intake in NHANES.

Conclusion

In these two nationwide cohort studies, fish consumption is associated with a reduced risk of total mortality for Chinese but not US populations.
Relativistic heavy atom effect on 13C NMR chemical shifts initiated by adjacent multiple chalcogens
Authors: Rusakov Yu.Yu. , Rusakova I.L.
Published: February 2018

In this paper, we have investigated the cumulative peculiarity of the “heavy atom on light atom” effect on the 13C NMR chemical shifts, initiated by the adjacent chalcogens. For this purpose, the most accurate hybrid computational scheme for the calculation of chemical shifts of carbon nuclei, directly bonded with several heavy chalcogens, is introduced and attested on the representative series of molecules. The best hybrid scheme combines the nonrelativistic coupled cluster‐based approach with the different types of corrections, including vibrational, solvent, and relativistic. The dependences of the total relativistic corrections to carbon shielding constants in 2 series of model compounds, namely, X═13C═Y (X, Y = O, S, Se, Te) and C(XH)m(YH)n(ZH)p(QH)sH1‐mH1‐nH1‐pH1‐s (X, Y, Z, Q = S, Se, Te and m, n, p, s = 0, 1), on the total atomic number of the adjacent chalcogens have been obtained.
Cry1 deficiency leads to testicular dysfunction and altered expression of genes involved in cell communication, chromatin reorganization, spermatogenesis, and immune response in mouse testis
Authors: Li Chong , Xiao Shiwei , Hao Jie , Liao Xiaogang , Li Gang
Published: February 2018

Cryptochrome (Cry)1 is essential for generating circadian rhythm in central and many peripheral oscillators; however, its role in male reproduction remains unclear. We investigated this question using Cry1 knockout (KO) mice. We found that Cry1 is necessary for normal testicular function: Cry1 deficiency increased testicular germ cell apoptosis and decreased sperm count. A transcriptome analysis showed that the expression levels of 375 genes—including 12 encoding micro (mi)RNAs—were altered in the testis of Cry1 KO mice relative to wild‐type controls. A bioinformatics analysis revealed that the differentially expressed genes were related to important biological processes including cell‐cell communication, metabolism, chromatin reorganization, spermatogenesis, and the immune response. An integrative analysis of miRNA‐mRNA networks suggested that the 12 dysregulated miRNAs may contribute to testis disorders through negative regulation of their target mRNAs expression in testis, and interestingly, all the 12 miRNAs are predicted to target core circadian clock components. These results provide the first evidence of a correlation between dysregulation of Cry1 and male reproductive defects in mice, indicating that Cry1 plays a critical role in maintaining normal testicular function.