bluuebunny/crossref_metadata_2025_split huggingface dataset:
Benchmarking Adaptive Steered Molecular Dynamics (ASMD) on CHARMM Force Fields
Authors: Allen Caley , Bureau Hailey R. , McGee T. Dwight , Quirk Stephen , Hernandez Rigoberto 
Published: May 2022

AbstractThe potentials of mean force (PMFs) along the end‐to‐end distance of two different helical peptides have been obtained and benchmarked using the adaptive steered molecular dynamics (ASMD) method. The results depend strongly on the choice of force field driving the underlying all‐atom molecular dynamics, and are reported with respect to the three most popular CHARMM force field versions: c22, c27 and c36. Two small peptides,
and 1PEF, serve as the particular case studies. The comparisons between the versions of the CHARMM force fields provides both a qualitative and quantitative look at their performance in forced unfolding simulations in which peptides undergo large changes in structural conformations. We find that ASMD with the underlying c36 force field provides the most robust results for the selected benchmark peptides.
Hierarchical Metal Sulfides Heterostructure as Superior Bifunctional Electrode for Overall Water Splitting
Authors: Li Kaixun , Feng Dongmei , Tong Yun 
Published: May 2022

AbstractThe development of highly active bifunctional electrocatalysts for overall water splitting is of significant importance, but huge challenges remain. The key element depends on engineering the electronic structure and surface properties of material to achieve improved catalytic activity. Herein, a hierarchical nanowire array of metal sulfides heterostructure on nickel foam (FeCoNiSx/NF) was designed as a novel type of hybrid electrocatalyst for overall water splitting. The hybrid structure endowed plenty of catalytic active sites, strong electronic interactions, and high interfacial charge transferability, leading to superior bifunctional performance. As a result, the FeCoNiSx/NF catalyst delivered low overpotentials of 97 and 260 mV at the current density of 50 mA cm−2 for hydrogen and oxygen evolution reactions, respectively. Moreover, the FeCoNiSx/NF‐based water electrolyzer exhibited a small potential of 1.57 V for a high current density of 50 mA cm−2. These results indicate the promising application potential of FeCoNiSx/NF electrode for hydrogen generation. This work provides a new approach to develop robust hybrid materials as the highly active electrode for electrocatalytic water splitting.
The role of cell‐penetrating peptides in potential anti‐cancer therapy
Authors: Zhou Meiling , Zou Xi , Cheng Kexin , Zhong Suye , Su Yangzhou , Wu Tao , Tao Yongguang , Cong Li , Yan Bin , Jiang Yiqun 
Published: May 2022

AbstractDue to the complex physiological structure, microenvironment and multiple physiological barriers, traditional anti‐cancer drugs are severely restricted from reaching the tumour site. Cell‐penetrating peptides (CPPs) are typically made up of 5–30 amino acids, and can be utilised as molecular transporters to facilitate the passage of therapeutic drugs across physiological barriers. Up to now, CPPs have widely been used in many anti‐cancer treatment strategies, serving as an excellent potential choice for oncology treatment. However, their drawbacks, such as the lack of cell specificity, short duration of action, poor stability in vivo, compatibility problems (i.e. immunogenicity), poor therapeutic efficacy and formation of unwanted metabolites, have limited their further application in cancer treatment. The cellular uptake mechanisms of CPPs involve mainly endocytosis and direct penetration, but still remain highly controversial in academia. The CPPs‐based drug delivery strategy could be improved by clever design or chemical modifications to develop the next‐generation CPPs with enhanced cell penetration capability, stability and selectivity. In addition, some recent advances in targeted cell penetration that involve CPPs provide some new ideas to optimise CPPs.
Quantifying anthropogenic wolf mortality in relation to hunting regulations and landscape attributes across North America
Authors: Hill Jacob E. , Boone Hailey M. , Gantchoff Mariela G. , Kautz Todd M. , Kellner Kenneth F. , Orning Elizabeth K. , Parchizadeh Jamshid , Petroelje Tyler R. , Wehr Nathaniel H. , Finnegan Shannon P. , Fowler Nicholas L. , Lutto Ashley L. , Schooler Sarah L. , van den Bosch Merijn , Zubiria Perez Alejandra , Belant Jerrold L. 
Published: May 2022

AbstractUnderstanding the types and magnitude of human‐caused mortality is essential for maintaining viable large carnivore populations. We used a database of cause‐specific mortality to examine how hunting regulations and landscape configurations influenced human‐caused mortality of North American gray wolves (Canis lupus). Our dataset included 21 studies that monitored the fates of 3564 wolves and reported 1442 mortalities. Human‐caused mortality accounted for 61% of mortality overall, with 23% due to illegal harvest, 16% due to legal harvest, and 12% the result of management removal. The overall proportion of anthropogenic wolf mortality was lowest in areas with an open hunting season compared to areas with a closed hunting season or mixed hunting regulations, suggesting that harvest mortality was neither fully additive nor compensatory. Proportion of mortality from management removal was reduced in areas with an open hunting season, suggesting that legal harvest may reduce human‐wolf conflicts or alternatively that areas with legal harvest have less potential for management removals (e.g., less livestock depredation). Proportion of natural habitat was negatively correlated with the proportion of anthropogenic and illegal harvest mortality. Additionally, the proportion of mortality due to illegal harvest increased with greater natural habitat fragmentation. The observed association between large patches of natural habitat and reductions in several sources of anthropogenic wolf mortality reiterate the importance of habitat preservation to maintain wolf populations. Furthermore, effective management of wolf populations via implementation of harvest may reduce conflict with humans. Effective wolf conservation will depend on holistic strategies that integrate ecological and socioeconomic factors to facilitate their long‐term coexistence with humans.
The foraging behavior of nonbreeding Adélie penguins in the western Antarctic Peninsula during the breeding season
Authors: Oosthuizen W. Chris , Pistorius Pierre A. , Korczak‐Abshire Malgorzata , Hinke Jefferson T. , Santos Mercedes , Lowther Andrew D. 
Published: May 2022

AbstractInformation on marine predator at‐sea distributions is key to understanding ecosystem and community dynamics and an important component of spatial management frameworks that aim to identify regions important for conservation. Tracking data from seabirds are widely used to define priority areas for conservation, but such data are often restricted to the breeding population. This also applies to penguins in Antarctica, where identification of important habitat for nonbreeders has received limited attention. Nonbreeding penguins are expected to have larger foraging distributions than breeding conspecifics, which may alter their interactions with physical environmental factors, conspecifics, other marine predators, and threats. We studied the movement behavior of nonbreeding Adélie penguins tracked during the 2016/2017 breeding season at King George Island in the South Shetland Islands, Antarctica. We quantify how nonbreeding penguins' horizontal moment behavior varies in relation to environmental conditions and assess the extent of spatial overlap in the foraging ranges of nonbreeders and breeders, which were tracked over several years. Nonbreeders increased their prey search and area‐restricted foraging behavior as sea surface temperature and bottom depths decreased, and in response to increasing sea ice concentration. Nonbreeders tended to transit (high directional movement) over the relatively deep Central Basin of the Bransfield Strait. The majority of foraging behavior occurred within the colder, Weddell Sea–sourced water of the Antarctic Coastal Current (incubation) and in the Weddell Sea (crèche). The utilization distributions of breeders and nonbreeders overlapped in the central Bransfield Strait. Spatial segregation was greater during the crèche stage of breeding compared to incubation and brood, because chick provisioning still constrained the foraging range of breeders to a scale of a few tens of kilometers, while nonbreeders commenced with premolt foraging trips into the Weddell Sea. Our results show that breeding and nonbreeding penguins may not be impacted similarly by local environmental variability, given that their spatial and temporal scales of foraging differ during some part of the austral summer. Our study highlights the need to account for different life history stages when characterizing foraging behavior of marine predator populations. This is particularly important for “sentinel” species monitored as part of marine conservation and ecosystem‐based management programs.
Return of forest structure and diversity in tropical restoration plantings
Authors: Beltrán Luis Carlos , Martínez‐Garza Cristina , Howe Henry F. 
Published: May 2022

AbstractStepping‐stone restoration plantings can reconcile conservation goals and local land‐use needs in highly fragmented ecosystems. We explored how initial planting composition influences recruiting plant species density, diversity, abundance, and forest structure in a 13‐year‐old restoration experiment in Los Tuxtlas, Veracruz, Mexico. Treatments included eight fenced plantings with animal‐dispersed species, eight plantings with wind‐dispersed species, eight unplanted plots to favor natural succession, and eight plots in the primary forest as reference sites. We predicted that by attracting more seed dispersers, animal‐dispersed plantings would most closely resemble the primary forest. A census of trees taller than 2 m showed that while wind‐dispersed plantings had more recruits, the animal‐dispersed plantings most closely resembled the primary forest in pioneer abundance, species density and abundance of biotically dispersed and abiotically dispersed plants, individual tree basal area (in square meters per hectare), and vertical structure. The wind‐dispersed plantings more closely approximated the forest in non‐pioneer abundance and community composition. However, restoration treatments were more similar to each other than to the primary forest and did not differ in plant diversity. Animal‐dispersed and wind‐dispersed plantings did not differ in non‐pioneer species density and matched the primary forest in total plot basal area. Higher abundance of trees in wind‐plantings is explained by lower establishment limitations, seed legacy effects, and rapid reproduction of a few planted species. As the experiment continues, we expect treatment effects on seed dispersers will more strongly influence the recruiting plant community, leading the animal‐dispersed plantings to more closely resemble the primary forest in diversity and forest structure.
Chromanone Lactones: A Neglected Group of Natural Products – Isolation, Structure Elucidation, Bioactivity, and Synthesis
Authors: Valdomir Guillermo , Tietze Lutz F. 
Published: May 2022

AbstractChromanone lactones are a diverse family of fungal metabolites, which is biologically linked to tetrahydroxanthones. These compounds exhibit different structures that could be monomeric or dimeric, with different linkages and in combination with other monomers, but also fused to give more complex structures. They have been neglected so far, as they have not been recognized as an original group of natural products and as most of the publications related to these compounds have arisen only since the beginning of the century. In this Review, we discuss the isolation, the structural elucidation, the bioactivity and also the synthesis of chromanone lactones. Moreover, we present a classification of the different compounds of this family.
Numerical analysis of thermophoresis of charged colloidal particles in non‐Newtonian concentrated electrolyte solutions
Authors: Zhou Yi , Deng Xin , Liang Sheng , Zhao Cunlu , Yang Chun 
Published: May 2022

AbstractThermophoresis of colloidal particles in aqueous media is more frequently applied in biomedical analysis with processed fluids as biofluids. In this work, a numerical analysis of the thermophoresis of charged colloidal particles in non‐Newtonian concentrated electrolyte solutions is presented. In a particle‐fixed reference frame, the flow field of non‐Newtonian fluids has been governed by the Cauchy momentum equation and the continuity equation, with the dynamic viscosity following the power‐law fluid model. The numerical simulations reveal that the shear‐thinning effect of pseudoplastic fluids is advantageous to the thermophoresis, and the shear‐thickening effect of dilatant fluids slows down the thermophoresis. Both the shear‐thinning and shear‐thickening effects of non‐Newtonian fluids on a thermodiffusion coefficient are pronounced for the case when the thickness of electric double layer (EDL) surrounding a particle is moderate or thin. Finally, the reciprocal of the dynamic velocity at the particle surface is calculated to approximately estimate the thermophoretic behavior of a charged particle with moderate or thin EDL thickness.
First onset of treatment of patients with eating disorders and treatment course: Results of data from a German health insurance company
Authors: Herrmann Kristin , Kaluscha Rainer , Liebert Alex , Spohrs Jennifer , Gündel Harald , von Wietersheim Jörn 
Published: May 2022

AbstractObjectiveThis study examines, inpatient treatment costs, and typical treatment courses of patients with an eating disorder using secondary data.MethodThe data were provided by a German health insurance company (data from 4.2 million members from 2004 to 2010; corresponds to a market share of 6% of all statutorily insured persons in Germany). An age and gender matched control group without an eating disorder diagnosis was assessed for comparisons from the same dataset.ResultsTwo thousand seven hundred and thirty four cases with an eating disorder diagnosis (anorexia nervosa [AN], bulimia nervosa [BN] or combination [ANBN]) were identified. The inpatient costs of treatment were €5471.15 for BN, €9080.26 for AN, €10,809.16 for ANBN and €339.37 for the control group. Interestingly, there are numerous mild episodes of eating disorders that could be successfully treated solely on an outpatient basis with a short treatment duration.ConclusionOur findings suggest that course and severity of eating disorders can vary from mild to very severe. Data from health insurance companies depict rather different disease and treatment courses than studies on primary data derived from treatment institutions.
Forecasting international equity market volatility: A new approach
Authors: Liang Chao , Li Yan , Ma Feng , Zhang Yaojie 
Published: May 2022

AbstractWe propose a new heterogeneous autoregressive (HAR) model to investigate whether the novel HAR‐RV model we design exhibits superior predictive ability compared with the classical HAR‐RV model in forecasting the realized volatility (RV) of international equity markets. We reconstruct the weekly and monthly HAR components by using the exponentially weighted moving averages (EWMA) method, and the new model is therefore termed EWMA‐HAR‐RV. The in‐sample results and the out‐of‐sample analyses suggest that the EWMA‐HAR‐RV model exhibits stronger predictive power in predicting most international equity market RVs. We further analyze the source of additional predictive power for the EWMA‐HAR‐RV model and find that giving more weight to recent information and using more historical information are helpful for the predictions.
Effect of hybrid nanoparticles MgO and Al2O3 added water‐in‐diesel emulsion fueled diesel engine using hybrid deep neural network‐based spotted hyena optimization
Authors: Patel Kintu R. , Dhiman Vijay D. 
Published: May 2022

AbstractThe automotive sector is one of the top energy consumers globally compared with any other sector where oil plays the main role. According to statista.com (an online platform that displays the stats on oil consumption and reserves), in 2016, the demand for crude oil was about 85.3 million barrels per day worldwide. In 2019, the demand almost reached 100 barrels per day, and then it was reduced to 91 million per day during the 2020 global COVID‐19 crisis. However, it was predicted that the global crude oil requirements will exceed 100 million barrels per day by 2023 and will continue to raise. Also, geographically, not all countries worldwide have the oil reservoirs or the technology to extract oil from the reservoirs. Although the oil demand worldwide is increasing every year, researchers have estimated that there are only 47 years of oil left on the planet earth if the current oil consumption will raise this way. Researchers are looking for finding alternative fuels, such as electrochemical energy (electric vehicles), biodiesel, electricity, ethanol, hydrogen, natural gas, propane, emerging fuels, or the use of such fuels in the existing engines to minimize the use of nonrenewable energy resources. However, researchers are also looking more at fuels based on hybrid nanoparticles added to emulsified fuels. Due to the limitations of utilizing electrochemical energy or biofuels include high charging time, limited millage, harmful exhaust emissions, complicated production process, engine efficiency, the cost of fuel, and the advantages over hybrid nanoparticles added emulsified fuels than biofuels. Hence, after going through numerous researches, in this present experimentation, “hybrid nanoparticles (MgO and Al2O3) added water‐in‐diesel emulsion” are formulated to enhance the quality of emission and improve the performance of the compression ignition engine. The best combination of diesel, MgO, and Al2O3, a water‐in‐diesel (W/D) emulsion blend, is proposed. The results were further validated using deep neural network‐based spotted hyena optimization (DNN‐SHO) prediction and compared with traditional machine learning approaches artificial neural network (ANN), convolution neural network (CNN), regression‐based network (RBN), recurrent neural network (RNN), and DNN. As a result, the best proportions of the proposed nanoparticles added into the W/D bend are identified to be 10% W/D, 50 ppm of MgO, and 50 ppm of Al2O in terms of engine performance and emission characteristics brake thermal efficiency 30.7%, brake‐specific fuel consumption 0.29 kg/kW‐h, CO 0.027 vol%, NOx 855 ppm vol, and HC 12 ppm vol. Besides this, the DNN‐SHO‐based validated outcomes are in good agreement with the experimental values and outperformed other traditional approaches ANN, CNN, RBN, RNN, and DNN used in this study.
Discontinuation of the maternal death surveillance and response system in the post‐conflict context of the Central African Republic
Authors: Ouédraogo Olivia M.A.A. , Ouédraogo Charlemagne M.R. , Kouanda Seni 
Published: May 2022

AbstractIn the post‐conflict context of the Central African Republic, underreporting of maternal deaths in health facilities has occurred. There are no guidelines in place for operational or intermediate levels. There are no review or audit committees within the health facilities, districts, or regions, or at the national level. Only three hospitals have an informal review committee. Implementing the MDSR system is not an easy task, especially in Africa, which has surveillance systems that remain fragile and inefficient. Conflict situations have affected the system, and the lack of optimal funding does not enable ideal implementation of these intervention strategies.
Circular RNAs in chemotherapy resistance of lung cancer and their potential therapeutic application
Authors: Yi Qian , Feng Jianguo , Liao Yi , Sun Weichao 
Published: May 2022

AbstractLung cancer is one of the high malignancy‐related incidence and mortality worldwide, accounting for about 13% of total cancer diagnoses. Currently, the use of anti‐cancer agents is still the main therapeutic method for lung cancer. However, cancer cells will gradually show resistance to these drugs with the progress of treatment. And the molecular mechanisms underlying chemotherapy agents resistance remain unclear. circRNAs are newly identified noncoding RNAs molecules with covalently closed circular structures. Previous studies have shown that circRNAs are associated with tumorigenesis and progression of various cancers, including lung cancer. Recently, growing reports have suggested that circRNAs could contribute to drug resistance of lung cancer cell through different mechanisms. Therefore, in this review, we summarized the functions and underlying mechanisms of circRNAs in regulating chemoresistance of lung cancer and discussed their potential applications for diagnosis, prognosis, and treatment of lung cancer.
Competence development of trainees performing short‐type single‐balloon enteroscopy‐assisted endoscopic retrograde cholangiopancreatography in patients with surgically altered anatomy
Authors: Tanisaka Yuki , Mizuide Masafumi , Fujita Akashi , Jinushi Ryuhei , Ogawa Tomoya , Katsuda Hiromune , Saito Yoichi , Miyaguchi Kazuya , Mashimo Yumi , Ryozawa Shomei 
Published: May 2022

AbstractObjectivesThis study aimed to evaluate the trainees’ practice and learning curve in short‐type single‐balloon enteroscopy (short SBE)‐assisted endoscopic retrograde cholangiopancreatography (ERCP) for patients with surgically altered anatomy (SAA) and determine how to train these trainees.MethodsThe data of short SBE‐assisted ERCP procedures between September 2011 and June 2021 were analyzed.ResultsThree trainees and 180 cases were included in the analysis. Each trainee performed 60 cases between April 2016 and June 2021. The trainees' completion rate was 73.9% (95% confidence interval [CI], 66.8‐80.1%). Adverse events occurred in 5.0% of cases (95% CI, 2.3‐9.3%). The trainee who experienced colonoscopy and ERCP the most achieved better outcomes of enteroscopy success (reaching the target site) and trainee’s completion rates than those of the others (P = .03 and .02, respectively). The learning curve for trainee’s completion showed a significant improvement after 60 cases (P = .001). Multiple logistic regression analysis indicated that Roux‐en‐Y reconstruction was the factor affecting trainees’ completion failure.ConclusionsShort SBE‐assisted ERCP trainees has a substantial learning curve. If trainees do not have much experience with colonoscopy and ERCP procedures, it may be beneficial for them to start performing short SBE‐assisted ERCP procedures on non‐Roux‐en‐Y reconstruction cases.