bluuebunny/crossref_metadata_2025_split huggingface dataset:
A mechanism‐based pharmacokinetic model of remdesivir leveraging interspecies scaling to simulate COVID‐19 treatment in humans
Authors: Hanafin Patrick O. , Jermain Brian , Hickey Anthony J. , Kabanov Alexander V. , Kashuba Angela DM. , Sheahan Timothy P. , Rao Gauri G. 
Published: December 2020

AbstractThe severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) outbreak initiated the global coronavirus disease 2019 (COVID‐19) pandemic resulting in 42.9 million confirmed infections and > 1.1 million deaths worldwide as of October 26, 2020. Remdesivir is a broad‐spectrum nucleotide prodrug shown to be effective against enzootic coronaviruses. The pharmacokinetics (PKs) of remdesivir in plasma have recently been described. However, the distribution of its active metabolite nucleoside triphosphate (NTP) to the site of pulmonary infection is unknown in humans. Our objective was to use existing in vivo mouse PK data for remdesivir and its metabolites to develop a mechanism‐based model to allometrically scale and simulate the human PK of remdesivir in plasma and NTP in lung homogenate. Remdesivir and GS‐441524 concentrations in plasma and total phosphorylated nucleoside concentrations in lung homogenate from Ces1c−/− mice administered 25 or 50 mg/kg of remdesivir subcutaneously were simultaneously fit to estimate PK parameters. The mouse PK model was allometrically scaled to predict human PK parameters to simulate the clinically recommended 200 mg loading dose followed by 100 mg daily maintenance doses administered as 30‐minute intravenous infusions. Simulations of unbound remdesivir concentrations in human plasma were below 2.48 μM, the 90% maximal inhibitory concentration for SARS‐CoV‐2 inhibition in vitro. Simulations of NTP in the lungs were below high efficacy in vitro thresholds. We have identified a need for alternative dosing strategies to achieve more efficacious concentrations of NTP in human lungs, perhaps by reformulating remdesivir for direct pulmonary delivery.
Novel concentration‐QTc models for early clinical studies with parallel placebo controls: A simulation study
Authors: Orihashi Yasushi , Kumagai Yuji , Shiosakai Kazuhito 
Published: December 2020

AbstractThe QTc interval of the electrocardiogram is a pharmacodynamic biomarker for drug‐induced cardiac toxicity. The ICH E14 guideline Questions and Answers offer a solution for evaluating a concentration‐QTc relationship in early clinical studies as an alternative to conducting a thorough QT/QTc study. We focused on covariance structures of QTc intervals on the baseline day and dosing day (two‐day covariance structure,) and proposed a two‐day QTc model to analyze a concentration‐QTc relationship for placebo‐controlled parallel phase 1 single ascending dose studies. The proposed two‐day QTc model is based on a constrained longitudinal data analysis model and a mixed effects model, thus allowing various variance components to capture the two‐day covariance structure. We also propose a one‐day QTc model for the situation where no baseline day or only a pre‐dose baseline is available and models for multiple ascending dose studies where concentration and QTc intervals are available over multiple days. A simulation study shows that the proposed models control the false negative rate for positive drugs and have both higher accuracy and power for negative drugs than existing models in a variety of settings for the two‐day covariance structure. The proposed models will promote early and accurate evaluation of the cardiac safety of new drugs.
A computational insight on designing low electronic energy gap benzothiadiazole/benzoselenadiazole–pyrrole copolymers
Authors: Seyitdanlioglu Sirin Pınar , Ünal Civcir Pervin , Unaleroglu Canan 
Published: December 2020

AbstractOrganic conductive polymers have great significance due to their wide range of applications in optoelectronics and material sciences. In this study, pyrrole‐benzothiadiazole/benzoselenadiazole based type green polymers were undertaken computational work to investigate the solubility of polymers. Structural, electronic, and optical properties of eight different polymers were predicted using density functional theory (DFT) and time‐dependent‐DFT at B3LYP/6‐31G level on semi‐empirical PM6‐optimized geometries. It has been shown that the calculation results of synthesized green polymers are in great agreement with the experimental results. Alkylated 4,7‐di(1H‐pyrrol‐2‐yl)benzo‐[c][1,2,5]thiadiazole (PB1) and 4,7‐di(1H‐pyrrol‐2‐yl)benzo[c] [1,2,5]selena diazole (PB7) monomers were studied to investigate the effect of alkyl chains on their electronic and optical properties. Butyl substituted more soluble polymers were shown to have low electronic energy gaps (1.27 and 1.55 eV). Moreover, the electronic energy gap values of the studied polymeric structures are in the appropriate range of technological applications (1.24 and 2.18 eV). The approach utilized in this study can be used to design new semi‐conducting polymers.
Rapid analysis of fragrance allergens by dielectric barrier discharge ionization mass spectrometry
Authors: Liu Qinlei , Zenobi Renato 
Published: December 2020

RationaleFragrances are organic compounds with pleasant odors that are widely used in every aspect of our daily life; some fragrance ingredients can cause allergic reactions. Hence, the qualitative and quantitative analysis of fragrance allergens can prevent consumers coming into contact with these compounds. In this study, we evaluated the ability of a dielectric barrier discharge ionization (DBDI) source for analyzing allergens that occur in fragrances.MethodsA home‐built liquid‐infusion device was used to evaporate the liquid samples. An active capillary plasma ionization source, which is based on a dielectric barrier discharge, was used to ionize the analytes. Mass spectra were acquired in positive ion mode with an LTQ Orbitrap mass spectrometer.ResultsSeven typical fragrance allergens were analyzed in this study. The limits of detections (LODs) were as low as 0.0001 ppm and a linear dynamic range of 2–3 orders of magnitude was achieved. Allergens in five different perfume products were successfully analyzed and quantified by this method, with analysis times of less than 1 min per sample.ConclusionsThis work introduces a DBDI‐MS‐based analytical method for detecting and quantifying fragrance allergens. Since DBDI has the advantages of high sensitivity, simple operation and fast analysis time, it is very suitable for the rapid analysis of trace allergens in fragrances, and could easily be used for quality control of consumer products in the cosmetics market.
Experimental study on the critical breakup condition of a static armour layer
Authors: Wang Qiang , Wang Lu , Wang Tao , Yang Kejun , Nie Ruihua 
Published: December 2020

AbstractHigh‐flow intensity over a well‐developed static armour layer will significantly reduce the stability of a riverbed. However, the intensity at which the static armour layer would completely break is not known. In this study, laboratory flume experiments were conducted to analyze the response of the static armour layer to high‐flow intensity. The static armour layer was developed under the condition of steady flow with no supply of sediments. The flow intensity was increased by increasing the flow discharge, and the bed‐load rate was determined to evaluate whether the static armour layer broke. The observations indicate that when the bed shear stress is low (<1.2 times the initial bed shear stress of the pre‐armoured bed), the bed‐load transport rate is low and the mobility of the static armour layer is constrained. However, when the bed shear stress increases to 1.2 times the initial bed shear stress, the bed‐load transport rate increases, and the mobility is significantly promoted, indicating that the layer is broken. In our experiments, the characteristic particle sizes of the bed, D50 and D84, changed slightly before the static armour layer was broken, which signified that the composition of the riverbed slightly changed. However, the effect of the bed structure gradually increases with the increase in the flow intensity, leading to a 20% increase in the stability threshold of the static armour layer. In addition, the time to re‐form the new static armour layer after the destruction of the old one was observed to be positively correlated with flow intensity. However, further research must be conducted on the threshold of the damage of the static armour layer.
Azaphosphatranes Catalyzed Strecker Reaction in the Presence of Water
Authors: Yang Jian , Manick Anne‐Doriane , Li Chunyang , Bugaut Xavier , Chatelet Bastien , Dufaud Véronique , Hérault Damien , Martinez Alexandre 
Published: December 2020

AbstractAzaphosphatranes were found to act as efficient organocatalysts in the presence of water for the cyanation of differently substituted imines. A relatively safer source of cyanide, trimethylsilyl cyanide (TMSCN), was used, and excellent yields could be obtained with only 0.05 mol % of catalyst. The influence of acidity of azaphosphatranes on catalytic activity as well as the role of azaphosphatranes in the mechanism of the reaction were also investigated.
A Centrifugal‐Force‐Assisted Wet‐Etching Approach toward Top‐Down Fabrication of Perovskite‐Single‐Crystalline Thin Films
Authors: Lv Qianrui , Zhang Lijing 
Published: December 2020

AbstractOrganic‐inorganic hybrid halide perovskite‐single‐crystalline thin films with high quality are promising for making high‐performance optoelectronic devices, but their fabrication is still challenging, particularly for the top‐down fabrication. Here, a facile centrifugal‐force‐assisted wet‐etching strategy is used in fabricating hybrid perovskite‐single‐crystalline thin film from its single‐crystalline wafer. The film thickness can be reduced to less than 20 micrometres and the film remains high quality and flat surface. Besides, this method can be used to regenerate surface‐metamorphic perovskite single crystals. The present technique may provide an effective strategy for single‐crystalline thin film preparation for demanding device applications and it is expected that this strategy would promise high‐efficient utilization of perovskite single crystals.
Theoretical Investigation of the Mechanism, Performance and Kinetic Experimental Phenomena on Brønsted Acidic Ionic Liquids Catalyzed Dehydration of Sorbitol to Isosorbide
Authors: Li Jingjing , Wang Binfen , Zhang Hao , Zhang Yongmu , Zhao Xia 
Published: December 2020

AbstractThe dehydration of sorbitol to isosorbide catalyzed by Brønsted acidic ionic liquids (BILs) have been investigated in detail by performing density functional theory (DFT) calculations. It is found that the double dehydration processes involve an intrinsically consistent molecular mechanism: protonation followed by cyclization, and that throughout most of elementary steps, the sulfonic group in the cation of BIL functions as a Brønsted acid/base catalyst, and the anion participates in the reaction as a nucleophile. For 1‐propylsulfonic acid‐3‐methylimidazolium trifluoromethanesulfonate ([C3SO3Hmim]CF3SO3)‐catalyzed reaction, the calculated free energy barrier of the first dehydration step is higher than that of the second dehydration step, rationalizes well the experimentally observed kinetics that the latter has a larger rate constant than the former. In addition, the association energy of [C3SO3Hmim]CF3SO3 with sorbitol is larger than that with either 1,4‐sorbitan or isosorbide, which is consistent with observed association equilibrium constants. BIL carrying a methyl group at the C2 position of imidazolium ring, [C3SO3Hdmim]CF3SO3, shows much better catalytic performance than other tested BILs. The effectiveness of the catalytic system is attributed to the widely distribution of hydrogen‐bonding interactions in transition states and the superior nucleophilicity of the CF3SO3 anion.
Experimental study on the effect of macro and microfibers on the mechanical properties of reactive powder concrete
Authors: Mizani Javad , Sadeghi Alireza Mohammadjafari , Afshin Hasan 
Published: December 2020

AbstractDue to the outstanding mechanical properties of the reactive powder concrete (RPC), it has attracted a great deal of attention. In which, incorporating fibers can improve its behavior and properties. The main objectives of this study were to consider different mixing methods and the effect of fiber content and type on the mechanical properties of RPC. The best mix proportion was selected for the final tests among 13 initial mix designs based on the 7‐day compressive strength and flow value of the fresh concrete. Different macro and microfibers (including steel, polyvinyl alcohol, glass, carbon, and basalt fibers) with volume fractions of 0.5% and 1.5% were added to the final RPC mix by two different mixing methods, and mechanical properties such as compressive, tensile, and flexural strengths and energy absorption capability were investigated. Based on the results of experiments, the addition of 1.5% hybrid (macro and micro) steel fibers had the most positive effect on increasing the mechanical properties of RPC compared to other fibers. The hybrid fibers increased the compressive, tensile, and flexural strengths and flexural toughness of the specimens by 42.5%, 26.9%, 87.6%, and 396%, respectively. According to the results, the addition of 0.5% fibers to RPC did not significantly enhance the mechanical properties of the concrete.
Market entry into Africa: Acquisitions and international joint ventures. Studies of foreign firms' market entry strategies, challenges, and performance in Africa
Authors: Oguji Nnamdi , Owusu Richard A. 
Published: December 2020

AbstractWhile the interest in investing in Africa is rising, the know‐how of business on the continent is very limited. There have been only recently few special issues focusing on sub‐Saharan Africa in the top international business journals: “Sub‐Saharan Africa at a key inflection point” (Thunderbird International Business Review 2009); “Contemporary developments in the management of human resources in Africa” (Journal of World Business 2011); “Contemporary challenges and opportunities of doing business in Africa” (Journal of Technological Forecasting and Social Change 2016); “Critical perspectives on international business in Africa (Critical Perspectives on International Business 2016); “Strategic Management in Africa (Global Strategy Journal, 2017); and “The internationalization of African firms (Thunderbird International Business Review 2016). The aim of this special issue is to advance understanding of international business in Africa and specifically focus on how foreign firms enter African markets via acquisitions and international joint ventures and extend knowledge of these market entry strategies and performance in Africa for research and for foreign firms intending to, or currently doing business in Africa. This guest editorial provides a summary of the five articles and one book review in this special issue categorized into three broad thematic issues: International joint ventures and acquisitions as market entry strategies in Africa; cross‐border investments of African firms; and theoretical underpinnings.
Power system transition in China under the coordinated development of power sources, network, demand response, and energy storage
Authors: Zhang Ning , Dai Hongcai , Wang Yaohua , Zhang Yunzhou , Yang Yuqing 
Published: December 2020

AbstractChina is transiting its power system towards a more flexible status with a higher capability of integrating renewable energy generation. Demand response (DR) and energy storage increasingly play important roles to improve power system flexibility. The coordinated development of power sources, network, DR, and energy storage will become a trend. This paper examines the significance of source‐network‐demand‐storage coordinated development. Furthermore, an outlook of the power system transition in China is provided by virtue of source‐network‐demand‐storage coordinated planning. The paper also assesses the integration of multiple urban infrastructures in China and its impacts on source‐network‐demand‐storage coordination. Lastly, challenges for achieving the source‐network‐demand‐storage coordination and suggested measures are discussed.This article is categorized under:
Energy Research & Innovation > Systems and Infrastructure
Energy and Urban Design > Systems and Infrastructure
Cadaver‐detection dogs: A review of their capabilities and the volatile organic compound profile of their associated training aids
Authors: Dargan Rushali , Forbes Shari L. 
Published: December 2020

AbstractCadaver‐detection dogs (CDDs) are an essential tool for the search and detection of human remains. In order to enhance their search capability, CDDs are regularly trained on natural and synthetic training aids. The odor profile of these training aids comprises a range of volatile organic compounds (VOCs) which is intended to resemble those produced by a decomposing body. It is currently unknown if detector dogs respond to the same stimuli and whether it is a specific VOC or a suite of decomposition‐related VOCs as their target odor. This review summarizes the VOCs that have been detected in various CDD training aids such as blood, human remains, decomposition fluid, soil, buried remains, textile, and synthetic formulations. Additionally, it discusses the reported capability of CDDs to respond to each of these training aids. The purpose of this review is to understand the variability of VOCs in CDD training aids and the response of CDDs to this wide range of compounds. Additionally, this review attempts to determine if there is a specific training aid to which CDDs respond preferentially. Such a review will assist to establish better practices for CDD training since no standardized practices exist globally.This article is categorized under:
Crime Scene Investigation > Special Situations and Investigations
Forensic Anthropology > Taphonomic Changes and the Environment
Forensic Medicine > Death Scene Investigation
Predictive analysis of real‐time strategy games: A graph mining approach
Authors: Alobaidi Isam A. , Leopold Jennifer L. , Allami Ali A. , Eloe Nathan W. , Tanksley Dustin 
Published: December 2020

AbstractMachine learning and computational intelligence have facilitated the development of recommendation systems for a broad range of domains. Such recommendations are based on contextual information that is explicitly provided or pervasively collected. Recommendation systems often improve decision‐making or increase the efficacy of a task. Real‐time strategy (RTS) video games are not only a popular entertainment medium, they also are an abstraction of many real‐world applications where the aim is to increase your resources and decrease those of your opponent. Using predictive analytics, which examines past examples of success and failure, we can learn how to predict positive outcomes for such scenarios. The goal of our research is to develop an accurate predictive recommendation system for multiplayer strategic games to determine recommendations for moves that a player should, and should not, make and thereby provide a competitive advantage. Herein we compare two techniques, frequent and discriminative subgraph mining, in terms of the error rates associated with their predictions in this context. As proof of concept, we present the results of an experiment that utilizes our strategies for two particular RTS games.This article is categorized under:
Application Areas > Data Mining Software Tools
Technologies > Prediction
Commercial, Legal, and Ethical Issues > Fairness in Data Mining
Economics, Logistics, and (Human Resources) Management in Military Sciences
Authors: Soeters Joseph 
Published: December 2020

AbstractThis chapters aims to introduce the section on economics, logistics, and (human resources) management in military sciences. The military is best known for its successes, or the lack thereof, on the battlefield. In this context, topics such as tactics, military leadership, and command and emotions like courage and persistence are often studied. Less well familiar is the idea that military success and defeat are highly dependent on the way the military organization has been structured, prepared, trained, and equipped before the real action starts. Similarly, it is underestimated how much military performance depends on financial means, logistics, and human resources during the action. The idea that economics, logistics, personnel policies, and management are only relevant in peacetime conditions is simply wrong. This chapter uses historical examples and insights from current management theory and research to make this clear, and, at the same time, introduces which topics will be reviewed in the other chapters of the section on management, economics and logistics. These issues play at the national level but certainly also in the international arena where the different allies and competitors meet.
Rationality and Irrationality in Military Organizations
Authors: Soeters Joseph 
Published: December 2020

AbstractThis chapter delves into a variety of issues dealing with rationality, irrationality, and everything in between, as they occur in military organizations. Respectively, this contribution examines the rationality behind the structure of military organizations, including its room for improvement based on contemporary experiences and insights, such as modular organizing. Next, the chapter deals with the possible McSoldiering of the military and the risk that rationality may turn irrational. Subsequently, the limits of rationality in military decision-making will be examined, after which elements of organizational hypocrisy in military action will be assessed. At the end, the phenomenon of collateral damage as a consequence of military action and the way the military often deals with this phenomenon, are considered. The aim of this chapter is to spawn insights and understanding of the many dilemmas that military organizations face continuously, on and off the area of operations, consciously and subconsciously.
Determinants of Cattle Farmers’ Perception of Climate Change in the Dry and Sub-humid Tropical Zones of Benin (West Africa)
Authors: Idrissou Yaya , Assani Alassan Seidou , Baco Mohamed Nasser , Alkoiret Traoré Ibrahim 
Published: December 2020

AbstractUnderstanding the factors influencing the perception of climate change can help improve policies for strengthening the adaptive capacity of pastoralists with regard to climate change. Despite this importance, few studies have focused on this issue, especially among cattle farmers. In order to attempt filling this gap, this study analyzed the determinants of the perception of climate change by cattle farmers distributed in the dry and sub-humid tropical zones of Benin as well as the current adaptation strategies developed by these farmers. For this purpose, surveys were carried out through group discussions and an individual questionnaire administered to 360 cattle farmers in the two climatic zones. The data collected related to the sociodemographic characteristics of cattle farmers and their perception of climate change and adaptation strategies. A binary logit model has identified the factors that influence cattle farmers’ perceptions of climate change. The results of the study showed that cattle farmers perceive a drop in rain (at least 77%), an increase in temperature (at least 80%), and violent winds (at least 60%). Breeding experience, level of education of the farmer, household size, membership of a breeders’ organization, and cattle herd size determine these perceptions. Four major groups of adaptation strategies have been developed by farmers to cope with climate change. These are production adjustment strategies, activity diversification strategies, livestock management strategies, and selection strategies. The political implication of this study is that government and development partners should integrate these factors into projects and programs related to climate change.