bluuebunny/crossref_metadata_2025_split huggingface dataset:
Two pathways and an isotope effect in H3+ formation following double ionization of methanol
Authors: Gope Krishnendu , Livshits Ester , Bittner Dror M. , Baer Roi , Strasser Daniel 
Published: July 2021

AbstractThe trihydrogen ion has a central role in creating complex molecules in the interstellar medium. Therefore, its formation and destruction mechanisms in high photon energy environments involving organic molecules are drawing significant experimental and theoretical attention. Here, we employ a combination of time‐resolved ultrafast extreme‐ultraviolet pump and near‐infrared probe spectroscopy applied to the deuterated CH3OD methanol molecule. Similar to other double‐ionization studies, the isotopic labeling reveals two competing pathways for forming trihydrogen: A) and B) . We validate our high‐level ab initio nonadiabatic molecular dynamic simulations by showing that it closely reproduces the essential features of the measured kinetic energy release distribution and branching ratios of the two pathways of the deuterated system. The success of ab initio simulation in describing single photon double‐ionization allows for an unprecedented peek into the formation pathways for the undeuterated species, beyond present experimental reach. For this case, we find that the kinetic energy release of pathway B shifts to lower energies by more than 0.6 eV due to a dynamical isotope effect. We also determine the mechanism for trihydrogen formation from excited states of the dication and elucidate the isotope effect's role in the observed dynamics.
Association of gastric emptying with postprandial appetite and satiety sensations in obesity
Authors: Gonzalez‐Izundegui Daniel , Campos Alejandro , Calderon Gerardo , Ricardo‐Silgado Maria L. , Cifuentes Lizeth , Decker Paul A. , Vargas Eric J. , Tran Linh , Burton Duane , Abu Dayyeh Barham , Camilleri Michael , Eckel‐Passow Jeanette E. , Acosta Andres 
Published: July 2021

AbstractObjectiveSatiety, defined as the duration of the sensation of fullness, is usually measured by validated visual analog scales (VAS) for appetite. Gastric function plays a key role in food intake regulation. However, the association between gastric emptying (GE) and VAS appetite is unknown.MethodsIn this cross‐sectional study, 134 participants (mean [SEM] age = 39 [0.8] years, mean [SEM] BMI = 38 [0.5] kg/m2, 67% females) completed simultaneous measurements of GE and VAS appetite. After a 320‐kcal meal, GE was measured by scintigraphy and appetite by validated 100‐mm VAS for 240 minutes. Satiation was defined as calories consumed to terminate meal and was measured by an ad libitum meal. GE, VAS, and ad libitum meal tests were measured on the same day. Percent of meal retention in the stomach, VAS area under curve (AUC0‐240 min), and overall appetite score (OAS) were calculated. Pearson correlation (ρ) determined the association of GE with VAS appetite and satiation. Appetite components were also analyzed by quartiles based on GE120 min.ResultsGE120 min was correlated with sensation of VAS hungerAUC(0‐240 min) (ρ = 0.24, p = 0.004), fullnessAUC(0‐240 min) (ρ = 0.16, p = 0.05), and OASAUC(0‐240 min) (ρ = 0.20, p = 0.02). Patients with rapid GE120 min had a mean increase in VAS hungerAUC(0‐240 min) by 32 mm/min (15.62%, p = 0.03) compared with normal/slow GE120 min.ConclusionsGE is associated with the sensations of appetite, and rapid GE is associated with increased appetite, which may contribute to weight gain.
Review: materials and modelling for organic photovoltaic devices
Authors: Doat Olivier , Barboza Bruno H , Batagin‐Neto Augusto , Bégué Didier , Hiorns Roger C 
Published: July 2021

AbstractThis review gives a simple and pedagogical introduction to the field of materials and their modelling for the active layer in organic photovoltaic devices. It gives a perspective on past work and a summary of the current state of the art. Given the extremely fast changes on‐going in this field, it is hoped that this contribution will serve as both a timely snapshot and a pedagogical entry point to this fascinating subject. Furthermore, an example is given of how modelling can enhance the understanding of the structures and qualities of materials using a leading low‐bandgap polymer donor and non‐fullerene acceptor pair (PM6 and Y6). © 2021 Society of Industrial Chemistry.
DDASSQ: An open‐source, multiple peptide sequencing strategy for label free quantification based on an OpenMS pipeline in the KNIME analytics platform
Authors: Svecla Monika , Garrone Giulia , Faré Fiorenza , Aletti Giacomo , Norata Giuseppe Danilo , Beretta Giangiacomo 
Published: July 2021

AbstractIn this study we investigated the performance of a computational pipeline for protein identification and label free quantification (LFQ) of LC–MS/MS data sets from experimental animal tissue samples, as well as the impact of its specific peptide search combinatorial approach. The full pipeline workflow was composed of peptide search engine adapters based on different identification algorithms, in the frame of the open‐source OpenMS software running within the KNIME analytics platform. Two different in silico tryptic digestion, database‐search assisted approaches (X!Tandem and MS‐GF+), de novo peptide sequencing based on Novor and consensus library search (SpectraST), were tested for the processing of LC‐MS/MS raw data files obtained from proteomic LC‐MS experiments done on proteolytic extracts from mouse ex vivo liver samples. The results from proteomic LFQ were compared to those based on the application of the two software tools MaxQuant and Proteome Discoverer for protein inference and label‐free data analysis in shotgun proteomics. Data are available via ProteomeXchange with identifier PXD025097.
Cold plasma for insect pest control: Tribolium castaneum mortality and defense mechanisms in response to treatment
Authors: Ziuzina Dana , van Cleynenbreugel Robin , Tersaruolo Claudio , Bourke Paula 
Published: July 2021

AbstractThe insecticidal properties and mechanisms of high‐voltage air‐based atmospheric cold plasma using a contained dielectric barrier discharge reactor were investigated against Tribolium castaneum as an important bio‐contaminant in stored grains spoilage. The mortality of 95.0%–100% for preadult stages can be achieved within seconds of treatment, but longer plasma exposure (5 min) is required to kill adult insects. Cold plasma treatment reduces both the respiration rate and the weight of insects and affects the levels of oxidative stress markers in adult populations. Sufficient toxicity is achievable through plasma process control in air to address the range of insect lifecycle stages that are disease vectors and pose risks for grain stability in storage. Balancing insecticidal activity with grains' quality retention can provide a route to sustainable integrated pest management.
Benchmarking of structure refinement methods for protein complex models
Authors: Verburgt Jacob , Kihara Daisuke 
Published: July 2021

AbstractProtein structure docking is the process in which the quaternary structure of a protein complex is predicted from individual tertiary structures of the protein subunits. Protein docking is typically performed in two main steps. The subunits are first docked while keeping them rigid to form the complex, which is then followed by structure refinement. Structure refinement is crucial for a practical use of computational protein docking models, as it is aimed for correcting conformations of interacting residues and atoms at the interface. Here, we benchmarked the performance of eight existing protein structure refinement methods in refinement of protein complex models. We show that the fraction of native contacts between subunits is by far the most straightforward metric to improve. However, backbone dependent metrics, based on the Root Mean Square Deviation proved more difficult to improve via refinement.
The therapeutic effects of naringenin on bronchial pneumonia in children
Authors: Yao Wenjing , Zhang Xiaopeng , Xu Feng , Cao Chunxia , Liu Tongtong , Xue Yuanyuan 
Published: July 2021

AbstractBronchial pneumonia in children is a common infectious disease in toddlers and infants, which may cause hyperpyrexia, pulmonary moist rales, and even respiratory failure. Traditional drugs for bronchial pneumonia in children often lead to drug resistance and side effects. Recently, naringenin has been reported to be a potential treatment for several airway inflammatory diseases due to its anti‐inflammatory and anti‐microbial activities. The current clinical study aimed to evaluate the safety and therapeutic effect of naringenin in treating bronchial pneumonia in children. A total of 180 eligible patients were randomly assigned into naringenin (NAR) group and azithromycin (AZI) group. All participants were required to follow a 5‐day oral administration, and their serum cytokine levels were measured during the clinical intervention. After the treatment, the disappearance time of clinical symptoms, and the incidences of complications and adverse reactions were compared between the two groups. Naringenin was able to inhibit inflammation, shorten the disappearance time of clinical symptoms, reduce the incidences of bronchial pneumonia complications and related adverse reactions, and improve the health conditions of the patients. Our results suggested that naringenin was safe and beneficial to children with bronchial pneumonia, providing new insights into the clinical application of naringenin.
Bio‐based clothianidin‐loaded solid dispersion using composite carriers to improve efficacy and reduce environmental toxicity
Authors: Guo Yongfei , Ren Lirui , Li Xiaolong , Wang Zhao , Zhang Yanning , Zhang Shuai , Tang Tao , Chen Fuliang , Du Fengpei 
Published: July 2021

AbstractBACKGROUNDNeonicotinoids comprise one of the most extensively used classes of pesticides worldwide owing to their broad insecticidal spectrum and excellent biological performance. However, their toxicity to honeybee (Apis mellifera Linnaeus) and silkworm (Bombyx Mori) limits their further application. To address this issue, clothianidin as a model neonicotinoid was developed into a novel controlled‐release formulation employing advantaged solid dispersion (SD) technology using composite carriers.RESULTSIn this research, the clothianidin‐loaded SD was characterized using integrated methods to elucidate its formation mechanism, showing that clothianidin was embedded into the carrier homogeneously in small crystalline entities. The composite carriers, which are both renewable and environmentally friendly, can significantly prolong the release of clothianidin from seven to 25 days, compared with that of PEG 8000 as a single carrier. Based on the excellent controlled release profiles, it reduced the acute toxicity to A. mellifera and B. mori by 57.68‐ and 85.32‐fold (respectively) compared with that of the conventional formulation. Furthermore, the SD displayed favorable efficacy and persistency against Asian citrus psyllid (Hemiptera: Psyllidae).CONCLUSIONThis novel strategy opens up a simple and powerful avenue for improving efficacy and promoting the environmental safety of neonicotinoid insecticides to be used in sustainable crop protection.
CEO gender and corporate labor cost
Authors: Fan Xiaohong , Li Sailu , Villatoro Natalia 
Published: July 2021

AbstractWe examine the impact of CEO gender on firm‐level average labor cost. In a sample of U.S. public firms with voluntary labor cost disclosure, we find that firms with female CEOs have significantly lower average labor cost than firms with male CEOs. This effect is robust to the use of propensity score matching approach to alleviate the impact of possible selection bias and endogeneity concerns. The results are stronger in a subsample of firms where CEO turnover introduces CEO gender change. We hypothesize that female CEOs may be more risk averse and tend to pursue less risky corporate policies, leading to a lower equilibrium employee wage. Alternatively, female CEOs may offer higher non‐monetary employee benefits in lieu of monetary compensation. Our empirical results do not support the risk aversion hypothesis, whereas we find robust evidence that firms with female CEOs offer higher non‐monetary employee benefits than firms with male CEOs, especially in human capital‐intensive firms.
The Use of Umbilical Cord-Derived Mesenchymal Stem Cells in Patients with Muscular Dystrophies: Results from Compassionate Use in Real-Life Settings
Authors: Świątkowska-Flis Beata , Zdolińska-Malinowska Izabela , Sługocka Dominika , Boruczkowski Dariusz 
Published: July 2021

Abstract

Muscular dystrophies are genetically determined progressive diseases with no cause-related treatment and limited supportive treatment. Although stem cells cannot resolve the underlying genetic conditions, their wide-ranging therapeutic properties may ameliorate the consequences of the involved mutations (oxidative stress, inflammation, mitochondrial dysfunction, necrosis). In this study, we administered advanced therapy medicinal product containing umbilical cord-derived mesenchymal stem cells (UC-MSCs) to 22 patients with muscular dystrophies. Patients received one to five intravenous and/or intrathecal injections per treatment course in up to two courses every 2 months. Four standard doses of 10, 20, 30, or 40 × 106 UC-MSCs per injection were used; the approximate dose per kilogram was 1 × 106 UC-MSCs. Muscle strength was measured with a set of CQ Dynamometer computerized force meters (CQ Elektronik System, Czernica, Poland). Statistical analysis of muscle strength in the whole group showed significant improvement in the right upper limb (+4.0 N); left hip straightening (+4.5 N) and adduction (+0.5 N); right hip straightening (+1.0 N), bending (+7.5 N), and adduction (+2.5 N); right knee straightening (+8.5 N); left shoulder revocation (+13.0 N), straightening (+5.5 N), and bending (+6.5 N); right shoulder adduction (+3.0 N), revocation (+10.5 N), and bending (+5 N); and right elbow straightening (+9.5 N); all these differences were statistically significant. In six patients (27.3%) these changes led to improvement in gait analysis or movement scale result. Only one patient experienced transient headache and lower back pain after the last administration. In conclusion, UC-MSC therapy may be considered as a therapeutic option for these patients.
Up‐Conversion Luminescence Enhancement and Temperature Sensitivity Properties of La2O3: Yb3+/Er3+ Nanoparticles Induced via Tri‐Doping Li+ Ions
Authors: Lin Na , Wang Rui , Yu Wenhao , Wang Ming , Xu Yanling 
Published: July 2021

AbstractDue to the lower up‐conversion (UC) luminescence intensity and efficiency, up‐conversion nanoparticles (UCNPs) still have many obstacles when they are applied, especially in biology. In this paper, La2O3: Yb3+/Er3+/Li+ nanoparticles were prepared by hydrothermal method firstly and were tested by multiple methods. The green emission and red emission of La2O3: Yb3+/Er3+/Li+ (7/1/10 mol%) nanoparticles were enhanced 63 and 56 folds respectively than the Li+‐free counterpart under 980 nm excitation. The reason for the UC luminescence enhancement has been investigated in detail, which can be illustrated by the increase of the crystallinity of La2O3, the increase of the local asymmetry near the Er3+ ions, the increase of the surface charge, and the decrease of the quenching centers by doping Li+ ions. Additionally, the possible mechanisms of UC luminescence and UC enhancement were discussed briefly. The absolute sensitivity SA of La2O3: Yb3+/Er3+/Li+ (7/1/10 mol%) with temperature from 303 K to 543 K was 1561.58/T2, which indicated the material was an excellent candidate for temperature detection.
Cu0/TiO2 Nanoparticles as Active Catalyst for H2 Production from Dimethylamine Borane
Authors: Karacan Yesim Öztürk , Karaboga Seda , Morkan İzzet 
Published: July 2021

AbstractThe study reports the preparation and characterization of low cost Cu0 nanoparticles obtained from reduction of impregnated Cu2+ ions on the surface of titanium(IV) oxide (TiO2) during hydrogen releasing from dimethylamine borane (DMAB). Cu0/TiO2 nanoparticles act as active catalyst with a turnover frequency 59.9 h−1 in H2 releasing of dimethylamine borane at 60.0±0.5 °C. The obtained catalysts, Cu0/TiO2 NPs, were isolated from reaction medium and characterized by transmission electron microscopy (TEM), X‐ray diffraction (XRD), Ultraviolet‐visible spectroscopy (UV vis.) and X‐ray photoelectron spectroscopy (XPS) techniques. Cu0/TiO2 nanoparticles with different metal loadings (4.0–8.0 % Cu wt.) were prepared and tested as catalyst in dehydrogenation of dimethylamine borane at 60.0±0.5 °C. All results reveal that Cu0 NPs dispersed on the surface of titania were found as 2.96±0.83 nm. The highest catalytic activity was achieved for Cu0/TiO2 NPs, 0.6 % Cu wt. with a turnover frequency 59.9 h−1 in H2 releasing of dimethylamine borane at 60.0±0.5 °C. The work reported here also includes the kinetic study depending on the temperature.
Bacteria‐driven Single‐inlet Microfluidic Fuel Cell with Spiral Channel Configuration
Authors: Arun Ravi Kumar , Sikdar Nirupam , Roy Debolina , Chaudhuri Surabhi , Chanda Nripen 
Published: July 2021

AbstractWe present a single inlet, spiral‐shaped microfluidic microbial fuel cell (MFC) with porous Paper@Ni anode and Paper@C cathode for energy generation. In the MFC, the anode with a bacterial component is placed along the microchannel side to provide a larger electrode surface area, reduced internal resistance, and enhances mass transport of the 2 % glucose as a substrate for microbial redox reaction. The large electrode area induced by the spiral channel configuration and passive control of the boundary layer enhances the energy output from the fuel cell and eliminates the need for a two‐chambered system. The fuel cell utilizes bacteria Bacillus stratosphericus isolated from mangrove soil to generate bioenergy with an open‐circuit voltage of 0.3 V within 10 seconds. The fuel cell generates a maximum current density of 7 A m−2 and a power density of ∼ 150 mW m−2.
Multifunctional FeP/Spongy Carbon Modified Separator with Enhanced Polysulfide Immobilization and Conversion for Flame‐Retardant Lithium‐Sulfur Batteries
Authors: Zhao Zhenxin , Li Huijun , Cheng Xiaoqin , Ren Ruina , Meng Zhirong , Wang Xiaomin 
Published: July 2021

AbstractLithium‐sulfur batteries have been deemed as one of the most promising energy storage systems for the next‐generation batteries. However, some serious challenges hinder the commercialization, such as the shuttle effect of polysulfides and sluggish redox kinetics. Herein, novel FeP/spongy carbon (SC) composites with multiple adsorptions and catalytic sites are prepared as a modified separator. Specifically, the SC proves the structural stability and long ions/electron transmission channel. The adding of FeP can spontaneously react with polysulfides to block the shuttling and catalyze the conversion of sulfur chemistry. The formed adsorption‐diffusion‐conversion surface is beneficial to reduce the polarization and accelerate the redox kinetics. Furthermore, the FeP/SC modified separator can bring down the flammability to prove high‐safety LSBs. Benefiting from these features, the assembled cells with FeP/SC exhibits extraordinary cycling stability (526 mAh g−1 over 400 cycles at 1 C), a superior rate property with 619 mAh g−1 at 2 C. Moreover, the cells with a high areal sulfur loading of 4 mg cm−2 can maintain a capacity of 618 mAh g−1 after 150 cycles. Such a FeP/SC modified separator provides a potential commercial application for high‐safety and advanced Lithium‐sulfur batteries.
A Critical Review on Black Phosphorus‐Based Photocatalytic CO2 Reduction Application
Authors: Zhao Guo‐Qing , Hu Jun , Long Xuan , Zou Jiao , Yu Jin‐Gang , Jiao Fei‐Peng 
Published: July 2021

AbstractEnergy shortages and greenhouse effects are two unavoidable problems that need to be solved. Photocatalytically converting CO2 into a series of valuable chemicals is considered to be an effective means of solving the above dilemmas. Among these photocatalysts, the utilization of black phosphorus for CO2 photocatalytic reduction deserves a lightspot not only for its excellent catalytic activity through different reaction routes, but also on account of the great preponderance of this relatively cheap catalyst. Herein, this review offers a summary of the recent advances in synthesis, structure, properties, and application for CO2 photocatalytic reduction. In detail, the review starts from the basic principle of CO2 photocatalytic reduction. In the following section, the synthesis, structure, and properties, as well as CO2 photocatalytic reduction process of black phosphorus‐based photocatalyst are discussed. In addition, some possible influencing factors and reaction mechanism are also summarized. Finally, a summary and the possible future perspectives of black phosphorus‐based photocatalyst for CO2 reduction are established.
Global mortality from dementia: Application of a new method and results from the Global Burden of Disease Study 2019
Authors:   GBD 2019 Collaborators
Published: July 2021

AbstractIntroductionDementia is currently one of the leading causes of mortality globally, and mortality due to dementia will likely increase in the future along with corresponding increases in population growth and population aging. However, large inconsistencies in coding practices in vital registration systems over time and between countries complicate the estimation of global dementia mortality.MethodsWe meta‐analyzed the excess risk of death in those with dementia and multiplied these estimates by the proportion of dementia deaths occurring in those with severe, end‐stage disease to calculate the total number of deaths that could be attributed to dementia.ResultsWe estimated that there were 1.62 million (95% uncertainty interval [UI]: 0.41–4.21) deaths globally due to dementia in 2019. More dementia deaths occurred in women (1.06 million [0.27–2.71]) than men (0.56 million [0.14–1.51]), largely but not entirely due to the higher life expectancy in women (age‐standardized female‐to‐male ratio 1.19 [1.10–1.26]). Due to population aging, there was a large increase in all‐age mortality rates from dementia between 1990 and 2019 (100.1% [89.1–117.5]). In 2019, deaths due to dementia ranked seventh globally in all ages and fourth among individuals 70 and older compared to deaths from other diseases estimated in the Global Burden of Disease (GBD) study.DiscussionMortality due to dementia represents a substantial global burden, and is expected to continue to grow into the future as an older, aging population expands globally.
The role of metal ions in G protein‐coupled receptor signalling and drug discovery
Authors: Zou Rongfeng , Wang Xueying , Li Shu , Chan H. C. Stephen , Vogel Horst , Yuan Shuguang 
Published: July 2021

AbstractMetal ions, such as Na+, Mg2+, Ca2+, and Zn2+, are highly abundant in biological systems. For many G protein‐coupled receptors (GPCRs), metal ions, especially Na+, have been found to stabilize the receptors' inactivate state preventing receptor activation. Besides this role, recent studies indicated that metal ions can modulate ligand–GPCR interactions allosterically. These findings on ion‐mediated GPCR signaling open new vistas for understanding the functioning of GPCRs and further could help in designing potent therapeutic compounds targeting GPCRs. Here we report on recent findings about role of orthosteric and allosteric metal ions in GPCR signaling and drug discovery.This article is categorized under:
Structure and Mechanism > Molecular Structures
Molecular and Statistical Mechanics > Molecular Mechanics
Molecular and Statistical Mechanics > Molecular Interactions