bluuebunny/crossref_metadata_2025_split huggingface dataset:
Antioxidant and Proteinase Inhibitory Activities of Selected Poppy (Papaver somniferum L.) Genotypes
Authors: Krošlák Erik , Maliar Tibor , Nemeček Peter , Viskupičová Jana , Maliarová Mária , Havrlentová Michaela , Kraic Ján 
Published: June 2017

Poppy seeds (Papaver somniferum L.) belong to tasty food ingredients however, they should be considered also as valuable source of biologically active compounds. Content of selected metabolites, antioxidant and proteinase inhibitory activities were analyzed in vitro in extracts from seeds of fifteen poppy genotypes. Considerable variation in all parameters was detected within the set of analyzed poppy genotypes. The genotype Major expressed the highest antioxidant activity determined by all four methodological approaches (DPPH, ABTS, FRAP, RP). The genotype MS 423 exhibited the highest inhibitory activities against trypsin, thrombin and collagenase. Very specific position among all had the genotype Redy. Its grain extract reached significantly high levels in 9 out of 14 measured parameters (TPC, TFC, TTC, TAC, FRAP, RP, inhibitory activities against trypsin, thrombin, collagenase). Edible grains of poppy are valuable source of natural compounds which may be beneficial in pathological states associated with oxidative stress or increased proteinase activities.
A General Strategy for Open‐Flask Alkene Isomerization by Ruthenium Hydride Complexes with Non‐Redox Metal Salts
Authors: Lv Zhanao , Chen Zhuqi , Hu Yue , Zheng Wenrui , Wang Haibin , Mo Wanling , Yin Guochuan 
Published: June 2017

AbstractA homogenous metal hydride (M−H) catalyst for isomerization normally requires rigorous air‐free techniques. Here, we demonstrate a highly efficient protocol in which simple non‐redox metal ions as Lewis acids can promote olefin isomerization dramatically with a commercially available RuH2(CO)(PPh3)3 complex in an open‐flask system. Isomerization can be accomplished within a short time, and a satisfactory selectivity for different types of unsaturated compounds can be obtained. Meanwhile, an excellent turnover number up to 17208 was achieved under air, and open‐flask gram‐scale experiments further demonstrated the efficiency of the RuH2(CO)(PPh3)3/non‐redox‐metals system. We used FTIR spectroscopy, GC–MS, NMR spectroscopy and kinetics studies to evidence that in the sluggish RuH2(CO)(PPh3)3 catalyst, bloated PPh3 ligands cause steric hindrance for the coordination of the free alkene. Alternatively, the addition of non‐redox metal ions could induce the dissociation of the PPh3 ligand to offer unoccupied coordination sites for the alkene and to form the Mg‐bridged adduct OC−Ru−H2−Mg2+ as the highly active species, which benefited the isomerization significantly through the metal hydride addition–elimination pathway. Finally, this strategy was demonstrated as an impactful approach for hydride catalysts of other transition metals such as Os.
Manganese Copper Sulfide Nanocomposites: Structure Tailoring and Photo/Electrocatalytic Hydrogen Generation
Authors: Wang Jing , Lim Yee‐Fun , Ho Ghim Wei 
Published: June 2017

AbstractIn this paper, we present an l‐cysteine‐mediated hydrothermal synthesis of manganese copper sulfide (MCS) nanocomposites with versatile nanostructures and demonstrate their applications in photocatalytic and electrocatalytic hydrogen generation from water splitting. Variation of the Mn/Cu molar ratios in the precursors facilely tailors the MCS nanocomposites into one‐dimensional nanowires or two‐dimensional nanosheets, which are different from the zero‐dimensional nanoparticles of pure MnS and CuS. By virtue of the well‐interfaced heterojunctions formed, the recombination of photogenerated electrons and holes is suppressed, giving rise to photocatalytic hydrogen generation behavior that is unattainable from either MnS or CuS. Moreover, the electrochemical conductivity is dramatically enhanced, rendering the MCS nanocomposites with improved electrocatalytic kinetics. This approach will contribute to an inexpensive and convenient synthetic strategy of transition‐metal‐based nanostructures for functional applications in photovoltaic, electrochemical, and catalytic fields.
Reliability of Constant Charge Method for Molecular Dynamics Simulations on EDLCs in Nanometer and Sub‐Nanometer Spaces
Authors: Yang Jinyuan , Bo Zheng , Yang Huachao , Qi Hualei , Kong Jing , Yan Jianhua , Cen Kefa 
Published: June 2017

AbstractThe constant charge method (CCM) and constant potential method (CPM) are two major techniques to apply electric charges on electrodes for molecular dynamics (MD) simulations on electric double‐layer capacitors (EDLCs). Compared with CCM, CPM is more realistic since the influence of electrode polarization is taken into account, although computationally more expensive. In this work, the reliability of CCM for MD simulations on EDLCs in nanometer and sub‐nanometer spaces is investigated. Particular attention is paid to the comparison of CCM and CPM for modeling EDLCs in terms of ion concentration and EDL structures in such nano/sub‐nano confined spaces, which are widely found in graphene‐based materials. The deviation for ion concentration calculated from CCM and CPM was found to be significant in both neutral and charged confined spaces (e. g., deviation ratio of 40.27 % and 11.18 % for Cl− ions in neutral and charged 9 Å space, respectively), which is different from previous observations in bulk solutions. This result could be attributed to the strong electrode polarization in nano/sub‐nano confined spaces. Although CCM and CPM yielded essentially similar EDL structures, the time evolution of electrode charge with a potential difference could be conducted only with CPM. The findings of the current work could provide useful insights for choosing appropriate methods for MD simulation on EDLCs in nano/sub‐nano confined spaces.
Complexity in Acid–Base Titrations: Multimer Formation Between Phosphoric Acids and Imines
Authors: Malm Christian , Kim Heejae , Wagner Manfred , Hunger Johannes 
Published: June 2017

AbstractSolutions of Brønsted acids with bases in aprotic solvents are not only common model systems to study the fundamentals of proton transfer pathways but are also highly relevant to Brønsted acid catalysis. Despite their importance the light nature of the proton makes characterization of acid–base aggregates challenging. Here, we track such acid–base interactions over a broad range of relative compositions between diphenyl phosphoric acid and the base quinaldine in dichloromethane, by using a combination of dielectric relaxation and NMR spectroscopy. In contrast to what one would expect for an acid–base titration, we find strong deviations from quantitative proton transfer from the acid to the base. Even for an excess of the base, multimers consisting of one base and at least two acid molecules are formed, in addition to the occurrence of proton transfer from the acid to the base and simultaneous formation of ion pairs. For equimolar mixtures such multimers constitute about one third of all intermolecular aggregates. Quantitative analysis of our results shows that the acid‐base association constant is only around six times larger than that for the acid binding to an acid‐base dimer, that is, to an already protonated base. Our findings have implications for the interpretation of previous studies of reactive intermediates in organocatalysis and provide a rationale for previously observed nonlinear effects in phosphoric acid catalysis.
Vicinal Difunctionalization of Alkenes through a Multicomponent Reaction with the Insertion of Sulfur Dioxide
Authors: Zhang Jun , An Yuanyuan , Wu Jie 
Published: June 2017

AbstractA four‐component reaction of aryldiazonium tetrafluoroborates, sulfur dioxide, alkenes, and hydroxylamines under mild conditions is accomplished. No catalyst or additive is needed for the vicinal difunctionalization of alkenes with the insertion of sulfur dioxide. Not only DABCO⋅(SO2)2 (DABCO=1,4‐diazabicyclo[2.2.2]octane) but also potassium metabisulfite (K2S2O5) is effective in this transformation. The multicomponent reaction proceeds efficiently at room temperature with broad substrate scope, leading to the corresponding products in good yields.
The Effect of Solution Conditions on the Driving Forces for Self‐Assembly of a Pyrene Molecule
Authors: Shi Shaowei , Liu Dapeng , Wang Xiaosong 
Published: June 2017

AbstractFe(CO){CO(CH2)5CH2‐pyrene}(Cp)(PPh3) (Fp‐pyrene) is soluble in DMSO and THF, but insoluble in water, methanol, and ethanol. The hydrophobic force drives the molecules′ assembly into vesicles in THF/water. The π–π interaction of the pyrene groups subsequently occurred within the vesicular membrane. The assembly, however, is driven by the π–π interaction in DMSO/water (water content: 40–80 vol %) into membranes, which is attributed to the relatively higher degree of de‐solvation (δ) of pyrene in DMSO. Further increase in δ (DMSO/90 vol % water) suppresses the π–π interaction and spherical particles are formed. On the other hand, the supersaturated solutions were prepared via a cycle of heating and cooling of Fp‐pyrene in methanol or ethanol. Fp‐pyrene aggregates into particles without the π–π interaction in the solutions with a lower degree of supersaturation (σ). In contrast, a higher σ induces the π–π interaction, which drives the assembly into nanotapes. The π–π interaction is a conditional effect depending on the solution conditions, which can be adjusted for the synthesis of nanostructures assembled from the same aromatic molecule.
Diagnosis of sensor precision degradation using Kullback‐Leibler divergence
Authors: Ji Hongquan , He Xiao , Zhou Donghua 
Published: June 2017

AbstractFor practical industrial processes, detection and isolation of a sensor precision degradation fault is of vital importance. In comparison with other sensor fault types such as complete failure and mean shift, the precision degradation fault is usually more difficult to detect and further to isolate. This paper proposes a new fault detection algorithm for sensor precision degradation using Kullback‐Leibler divergence (KLD). The KLD is employed to quantify the dissimilarity between probability densities of each reference score and the actual one within the principal component analysis (PCA) framework. Under the assumption of Gaussian‐distributed data, KLD for each score reduces to a measure of the variance difference, which is proven effective in detecting sensor precision degradation. Control limit of the KLD is established based on historical data, and online fault detection is implemented by adopting a sliding window. The fault isolation issue is also discussed, which aims to determine the faulty sensor with precision degradation. This task may be achieved by checking the PCA loading matrix and matching the fault detection result. Case studies on a synthetic numerical example and the continuous stirred tank reactor (CSTR) process are carried out to demonstrate the effectiveness of the proposed method, in comparison with conventional approaches.
Dissecting LSD1‐Dependent Neuronal Maturation in the Olfactory Epithelium
Authors: Coleman Julie H. , Lin Brian , Schwob James E. 
Published: June 2017

AbstractNeurons in the olfactory epithelium (OE) each express a single dominant olfactory receptor (OR) allele from among roughly 1,000 different OR genes. While monogenic and monoallelic OR expression has been appreciated for over two decades, regulators of this process are still being described; most recently, epigenetic modifiers have been of high interest as silent OR genes are decorated with transcriptionally repressive trimethylated histone 3 lysine 9 (H3K9me3) whereas active OR genes are decorated with transcriptionally activating trimethylated histone 3 lysine 4 (H3K4me3). The lysine specific demethylase 1 (LSD1) demethylates at both of these lysine residues and has been shown to disrupt neuronal maturation and OR expression in the developing embryonic OE. Despite the growing literature on LSD1 expression in the OE, a complete characterization of the timing of LSD1 expression relative to neuronal maturation and of the function of LSD1 in the adult OE have yet to be reported. To fill this gap, the present study determined that LSD1 (1) is expressed in early dividing cells before OR expression and neuronal maturation and decreases at the time of OR stabilization; (2) colocalizes with the repressor CoREST (also known as RCOR1) and histone deacetylase 2 in these early dividing cells; and (3) is required for neuronal maturation during a distinct time window between activating reserve stem cells (horizontal basal cells) and Neurogenin1 (+) immediate neuronal precursors. Thus, this study clarifies the role of LSD1 in olfactory neuronal maturation.
Safety, Tolerability, and Pharmacokinetics of Single and Multiple Oral Doses of an Omega‐3‐Carboxylic Acid Formulation in Healthy Male Japanese Subjects: A Phase 1 Single‐Blind, Randomized, Placebo‐Controlled Trial
Authors: Noda Yoshinori , Nilsson Catarina , Shimada Hitoshi , Kim Hyosung , Lundström Torbjörn , Yajima Toshitaka 
Published: June 2017

AbstractOM3‐CA (omega‐3‐carboxylic acids) is a complex mixture of omega‐3 carboxylic acids, particularly eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA), which is approved in the United States for the treatment of hypertriglyceridemia. As part of its clinical development in Japan, we performed a phase 1 study to investigate the safety, tolerability, and pharmacokinetics after single and multiple doses of OM3‐CA in healthy male Japanese subjects. Eighteen Japanese subjects were allocated to receive 2 or 4 g/day OM3‐CA, or placebo (n = 6 per group). In addition, 6 white subjects received 4 g/day OM3‐CA. The primary objective was to determine the safety and tolerability of OM3‐CA. Plasma concentrations of EPA and DHA were adjusted for baseline values for pharmacokinetic analysis. Overall, OM3‐CA was well tolerated in healthy Japanese subjects. Two Japanese subjects in each group and 5 white subjects experienced adverse events (AEs). Alanine aminotransferase increase was the most common AE in Japanese subjects, also seen with placebo, and diarrhea was the most common AE in white subjects. The maximum plasma concentrations of EPA and DHA were observed 5–6 hours postdose. The pharmacokinetic profiles of EPA and DHA after administration of OM3‐CA were comparable between Japanese and white subjects.
In Silico Design of DNP Polarizing Agents: Can Current Dinitroxides Be Improved?
Authors: Perras Frédéric A. , Sadow Aaron , Pruski Marek 
Published: June 2017

AbstractNumerical calculations of enhancement factors offered by dynamic nuclear polarization in solids under magic angle spinning (DNP‐MAS) were performed to determine the optimal EPR parameters for a dinitroxide polarizing agent. We found that the DNP performance of a biradical is more tolerant to the relative orientation of the two nitroxide moieties than previously thought. Generally, any condition in which the gyy tensor components of both radicals are perpendicular to one another is expected to have near‐optimal DNP performance. Our results highlight the important role of the exchange coupling, which can lessen the sensitivity of DNP performance to the inter‐radical distance, but also lead to lower enhancements when the number of atoms in the linker becomes less than three. Lastly, the calculations showed that the electron T1e value should be near 500 μs to yield optimal performance. Importantly, the newest polarizing agents already feature all of the qualities of the optimal polarizing agent, leaving little room for further improvement. Further research into DNP polarizing agents should then target non‐nitroxide radicals, as well as improvements in sample formulations to advance high‐temperature DNP and limit quenching and reactivity.
On the Importance of Nonbonding Donor–Acceptor Interactions Involving PO2.Radicals: An ab Initio Study
Authors: Bauzá Antonio , Frontera Antonio 
Published: June 2017

AbstractIn this study, several σ‐type and π‐hole bonding complexes between PO2.radicals and electron‐rich entities have been optimized at the RI‐MP2/aug‐cc‐pVQZ level of theory. We have used Cl−, Br−, I−anions, and ethene, ethyne, HCN, HF, and H2O as Lewis bases. In addition, we have performed natural bond orbital (NBO) and Mulliken spin density analyses, highlighting the donor–acceptor nature of the interaction. Moreover, an interesting retro‐donation from the single electron lone pair of the PO2.radical to the Lewis base also contributes to the stabilization of the complexes studied herein. Finally, the Bader's atoms‐in‐molecules (AIM) analysis of several complexes has been performed to further characterize the interactions discussed herein.
A direct conversion transmitter with digital‐assisted DC offset and I/Q phase calibration
Authors: Chang Chia‐Hung , Chen Wei‐Hsien , Gong Cihun‐Siyong Alex , Hu Wei‐Wen 
Published: June 2017

SummaryA direct conversion transmitter with auto‐calibration mechanism is presented in this paper. Both the carrier leakage and in‐phase/quadrature (I/Q) phase imbalance are compensated by a proposed calibration algorithm to improve transmitter's single‐sideband performance. The digital‐assisted correction circuits are implemented in a calibration feedback path to reduce the mismatches and variations, which in turn achieves properties of high linearity, high sideband, and carrier suppression ratio. The measured single‐sideband performance with calibration applied to the transmitter demonstrates an over 40 and 50‐dBc rejection on sideband and carrier signals at the desired frequency band, respectively. For linearity performance, the measured output 1‐dB compression point (OP1dB) is 9.1 dBm, while the highest voltage gain is from 4.3 to 6.2 dB. Additionally, the error vector magnitude (EVM) of −37.082 dB (< 1.4%) can be achieved under an orthogonal frequency division multiple access (OFDMA) 64 QAM‐3/4 modulated signal test. The transmitter consumes 112.7 mA under supply voltage of 3.3 V using the TSMC SiGe BiCMOS technology. Copyright © 2017 John Wiley & Sons, Ltd.
Urinary tract washing specimens containing atypical urothelial tissue fragments are significantly associated with urothelial neoplasia
Authors: Zhang M. Lisa , Zhou Amy G. , Rosenthal Dorothy L. , VandenBussche Christopher J. 
Published: June 2017

BackgroundWe previously found that the presence of atypical urothelial tissue fragments (AUTF) was associated with an increased risk of high‐grade urothelial carcinoma (HGUC) but not low‐grade urothelial neoplasia (LGUN) in voided urine (VU) specimens. However, we subsequently found that patients with LGUN were more likely to have cytologic atypia in urinary washing (UW) specimens, suggesting that cytologic atypia found in UW specimens might be associated with both LGUN and HGUC. In this study, we retrospectively examined UW specimens containing AUTF to determine whether they were associated with HGUC, LGUN, or both HGUC and LGUN.Methods1173 UW specimens and any follow up biopsies were identified over a 10‐year period and the presence of AUTF was recorded based on the original clinical diagnosis.ResultsThe presence of AUTF in UW specimens was significantly associated with high‐risk indeterminate diagnosis or definitive diagnosis of HGUC (P < .001). In addition, AUTF specimens were significantly associated with a neoplastic diagnosis of low‐grade urothelial carcinoma (LGUC) or HGUC on subsequent biopsies when compared to specimens lacking AUTF (P = .047). The overall rate of CIS/HGUC in specimens with AUTF was 33.0 vs. 13.5% for specimens without AUTF (P = .051).ConclusionsUrothelial tissue fragments (UTF) found in UW specimens should be examined for the presence of cytomorphological atypia, as the presence of AUTF almost triples the risk of HGUC. As opposed to what has been found in VU specimens, AUTF in UW specimens is also associated with an increased risk of LGUN.
Genetic demography at the leading edge of the distribution of a rabies virus vector
Authors: Piaggio Antoinette J. , Russell Amy L. , Osorio Ignacio A. , Jiménez Ramírez Alejandro , Fischer Justin W. , Neuwald Jennifer L. , Tibbels Annie E. , Lecuona Luis , McCracken Gary F. 
Published: June 2017

AbstractThe common vampire bat,Desmodus rotundus, ranges from South America into northern Mexico in North America. This sanguivorous species of bat feeds primarily on medium to large‐sized mammals and is known to rely on livestock as primary prey. Each year, there are hotspot areas ofD. rotundus‐specific rabies virus outbreaks that lead to the deaths of livestock and economic losses. Based on incidental captures in our study area, which is an area of high cattle mortality fromD. rotundustransmitted rabies, it appears thatD. rotundusare being caught regularly in areas and elevations where they previously were thought to be uncommon. Our goal was to investigate demographic processes and genetic diversity at the north eastern edge of the range ofD. rotundusin Mexico. We generated control region sequences (441 bp) and 12‐locus microsatellite genotypes for 602 individuals ofD. rotundus. These data were analyzed using network analyses, Bayesian clustering approaches, and standard population genetic statistical analyses. Our results demonstrate panmixia across our sampling area with low genetic diversity, low population differentiation, loss of intermediate frequency alleles at microsatellite loci, and very low mtDNAhaplotype diversity with all haplotypes being very closely related. Our study also revealed strong signals of population expansion. These results follow predictions from the leading‐edge model of expanding populations and supports conclusions from another study that climate change may allow this species to find suitable habitat within the U.S. border.
The timing of leaf damage affects future herbivory in mountain sagebrush (Artemisia tridentata)
Authors: McMunn Marshall S. 
Published: June 2017

AbstractMany plants respond to herbivory by increasing expression of defensive traits. The defensive response of plants can vary depending on plant condition, seasonality, and time of day. Due to a lack of field‐based studies, it is unclear how temporal variability in defensive response may alter future rates of herbivory within ecological communities. In a series of simulated herbivory experiments, I quantified how the timing of leaf damage in mountain sagebrush (Artemisia tridentata ssp. vaseyana) affects future herbivory. An identical leaf damage treatment was applied across 12 time windows to test how the effectiveness of response to herbivore damage changes along three interacting temporal scales: diel, seasonal, and annual. In contrast to several studies demonstrating induced resistance to herbivory in sagebrush, prevention of future herbivory was only detected following summer afternoon leaf damage in one of three years. These findings suggest that the timing of experimental leaf damage is one of many factors contributing to variability in field‐based plant defensive induction studies.