bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deep Learning Unravels a Dynamic Hierarchy While Empowering Molecular Dynamics Simulations
Authors: Fernández Ariel 
Published: February 2020

AbstractMolecular dynamics (MD) provide predictive understanding of the behavior of condensed matter. However, its true potential remains largely untested because relevant timescales are often inaccessible, limited portions of conformation space get sampled, and infrequent events are usually irreproducible. A culprit is the huge informational burden required to iterate integration steps. To address the problem, deep learning is applied to encode the dynamics into a shorthand embodiment retaining only essential topological features of the vector field that steers MD integration. The flow is simplified via an equivalence relation that identifies conformations within basins of attraction in potential energy and encodes the dynamics onto a modulo‐basin “quotient space” where fast motions are averaged out. The quotient space projection enables coverage of realistic timescales while unraveling the underlying dynamic hierarchy. Deep learning is exploited to propagate the simplified trajectory beyond MD‐accessible timescales and to reconstruct it at atomistic level. As shown, the quotient‐encoding‐propagating‐decoding scheme generates within a few hours protein folding pathways with experimentally verified outcomes. By contrast, MD computations covering comparable timespans would take over a hundred days on special‐purpose supercomputers. Thus, quotient space constitutes a model for hierarchical understanding of MD simulation while enabling access to realistic timescales.
Hybrid 2D nanofibers based on poly(ethylene oxide)/polystyrene matrix and poly(ferrocenylphosphinoboranes) as functional agents
Authors: Nirwan Viraj P. , Pandey Souvik , Hey‐Hawkins Evamarie , Fahmi Amir 
Published: February 2020

AbstractTemplate smart inorganic polymers within an organic polymeric matrix to form hybrid nanostructured materials are a unique approach to induce novel multifunctionality. In particular, the fabrication of one‐dimensional materials via electrospinning is an advanced tool, which has gained success in fulfilling the purpose to fabricate two‐dimensional nanostructured materials. We have explored the formation of novel hybrid nanofibers by co‐spinning of poly(ferrocenylphosphinoboranes) Fe A [{Fe(C5H5)(C5H4CH2PHBH2)}
n] and Fe B [{Fe(C5H5)(C5H4PHBH2)}
n] with poly(ethylene oxide) (PEO) and polystyrene (PS). Fe A and Fe B contain main‐group elements and a ferrocene moiety as pendent group and have different properties compared to their only carbon‐containing counterparts. The use of PEO and polystyrene provided a matrix to spin those inorganic polymers as hybrid nanofibers which were collected in the form of a nonwoven mat. They were characterized by multinuclear NMR spectroscopy, scanning electron microscopy (SEM), and IR spectroscopy. Thermal properties of the polymers have been checked by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). 1H, 31P, and 11B NMR and IR spectroscopy revealed the nature and types of interactions of the components after co‐spinning. The SEM micrographs identify the underlying unidirectional morphology of the generated hybrid nanofibers. Nonetheless, the DSC and TGA confirmed the significant boost toward the thermal stability of the resultant multifunctional fibers. It is believed that these unique types of multifunctional electrospun nanofibers will open new avenues toward the next generation of miniaturized devices.
Longer migration not necessarily the costliest strategy for migrating humpback whales
Authors: Riekkola Leena , Andrews‐Goff Virginia , Friedlaender Ari , Zerbini Alexandre N. , Constantine Rochelle 
Published: February 2020

AbstractLong‐distance migration is a demanding physical activity, and how well animals manage the associated costs will have important implications for their fitness.The Oceania humpback whale (Megaptera novaeangliae) population is recovering from past exploitation markedly slower than the neighbouring east Australian whales. The reasons for this are unknown, although higher energetic costs of longer migratory distances could be a possible explanation. Due to their fully aquatic lives, studying the energy expenditure of these large animals requires methods that do not rely on capturing the animal, such as bioenergetic models.A state‐space model was fitted to satellite data to infer behavioural states for southern migrating whales. Travel speeds and behavioural states were used in a bioenergetic model to estimate the energetic cost of the migration phase. Relative differences in average duration, distance, and energetic costs were compared between migratory routes and distances.Total energy used during migration was a trade‐off between cost of transport (determined by travel speed) and daily maintenance (determined by daily basal metabolic costs). Oceania whales migrating to the Amundsen and Bellingshausen Seas travelled fastest and furthest, 15 and 21% further than whales migrating to the d'Urville Sea (east Australian whales) and Ross Sea, respectively. Therefore, they had the highest cost of transport, 25 and 85% higher than for d'Urville Sea and Ross Sea whales, respectively. However, energy saved in terms of daily maintenance by using fewer days to complete a longer migration resulted in only a 6–7% increase in total energetic cost.The results highlight that travelling further does not necessarily translate into an increase in total energy expenditure for migratory whales, since they can compensate for longer distance by travelling faster. Further research on the energetics of different whale populations could provide insight into the productivity of Southern Ocean feeding regions and help understand the environmental and anthropogenic effects on the whales' energy budgets.
Simultaneous Delamination and Rutile Formation on the Surface of Ti3C2Tx MXene for Copper Adsorption
Authors: Elumalai Satheeshkumar , Yoshimura Masahiro , Ogawa Makoto 
Published: February 2020

AbstractIn this work, we studied the formation of the rutile phase of titanium dioxide (TiO2) on delaminated MXene (d‐Ti3C2Tx) flakes by the reaction of Ti3C2Tx with amino acids in water. Three types of amino acids with varied side‐chain polarity were used to delaminate Ti3C2Tx. d‐Ti3C2Tx flakes formed stable colloidal solutions due to the negative surface charges of chemisorbed amino acids on the d‐Ti3C2Tx. Rutile formed on d‐Ti3C2Tx at room temperature upon the intercalation of aromatic amino acids and subsequent sonication of the solution, while flakes intercalated with aliphatic amino acids did not oxidize. X‐Ray diffraction (XRD), transmission electron microscopy (TEM) and Raman spectroscopy revealed the nanosize rutile formation on the surface of Ti3C2Tx flakes. The XPS results indicated the surface functionalization of histidine on d‐Ti3C2Tx flakes. As‐synthesized histidine functionalized rutile TiO2@d‐Ti3C2Tx hybrid was used for adsorption of Cu2+ ions from aqueous solution with a maximum uptake of 95 mg g−1.
Metacognitive Monitoring and Control of Eyewitness Memory Reports in Autism
Authors: Maras Katie , Norris Jade Eloise , Brewer Neil 
Published: February 2020

Providing eyewitness testimony involves monitoring one's memory to provide a detailed and accurate account: reporting details likely to be accurate and withholding potentially inaccurate details. Autistic individuals reportedly experience difficulties in both retrieving episodic memories and monitoring their accuracy, which has important implications for eyewitness testimony. Thirty autistic and 33 IQ‐matched typically developing (TD) participants viewed a video of a mock bank robbery followed by three phases of questions (with judgments of confidence). In Phase 1, participants freely generated the granularity of their responses (i.e., fine‐ or coarse‐grained). In Phase 2, participants answered the same questions but provided both a fine‐ and a coarse‐grained answer. In Phase 3, participants were instructed to maximize accuracy over informativeness by selecting one of their Phase 2 answers as their final answer. They either received the questions socially (from the experimenter) or answered them online. There were no group differences in accuracy or metacognitive monitoring, with both autistic and TD witnesses demonstrating: (a) a strong preference for reporting fine‐grained details at the expense of accuracy; (b) improved though still suboptimal grain size reporting when instructed to maximize accuracy over informativeness; (c) effective accuracy monitoring; and (d) higher overall accuracy when questions were delivered socially. There was, however, a subtle difference in metacognitive control, with autistic witnesses performing more poorly than TD witnesses when questions were delivered socially, but not when they were delivered online. These findings contrast with evidence suggesting that autism is marked by impairments in episodic memory and metacognitive monitoring and control. Autism Res 2020, 13: 2017‐2029. © 2020 The Authors. Autism Research published by International Society for Autism Research published by Wiley Periodicals, Inc.Lay SummaryAutistic people have been reported to experience subtle difficulties in monitoring and regulating their information reporting, which has important implications for providing eyewitness testimony. We found that autistic witnesses' testimony comprised a similar level of detail and accuracy as non‐autistic witnesses' accounts. However, autistic people found it difficult to optimize their testimony when the questions were delivered socially—but not when they answered the questions online. © 2020 The Authors. Autism Research published by International Society for Autism Research published by Wiley Periodicals, Inc.
Do institutional investors drive corporate transparency regarding business contribution to the sustainable development goals?
Authors: García‐Sánchez Isabel‐María , Rodríguez‐Ariza Lázaro , Aibar‐Guzmán Beatriz , Aibar‐Guzmán Cristina 
Published: February 2020

AbstractInstitutional investors show increasing interest in how companies align their corporate social responsibility strategies with the sustainable development goals (SDGs) proposed by the United Nations (UN). The information disclosed in this regard is essential to know and monitor business contribution to the 2030 Agenda. In this paper, we analyze the influence that institutional investors have on the adoption of the disclosure strategy established by UN and the Global Reporting Initiative (GRI)—GRI‐SDG Compass. The results obtained for a sample of 989 international companies, which prepare their sustainability reports following the GRI guidelines, show that ownership by foreign investors, pension funds, and “other” investors boosts the relevance of the information disclosed in relation to the 2030 Agenda. On the contrary, government, financial institutions, and cross holdings have no impact on the information systems developed.
Alternating Current Voltammetry at a Bipolar Electrode with Smartphone Luminescence Imaging for Point‐of‐Need Sensing
Authors: Rahn Kira L. , Rhoades Tyler D. , Anand Robbyn K. 
Published: February 2020

AbstractBipolar electrochemistry allows for facile arraying of tens to thousands of electrochemical sensors that can be controlled by a single pair of driving electrodes. While bipolar electrodes (BPEs) have been applied to many sensing motifs, their sensitivity and specificity are limited by the lack of diversity in voltammetric methods that have been developed for these wireless electrodes. In this study, electrochemiluminescence (ECL) from the co‐oxidation of Ru(bpy)32+ and tripropylamine (TPA) is evaluated as a reporting reaction for alternating current voltammetry (ACV) on a BPE at frequencies of 1.0 Hz and 5.0 Hz. We observe sinusoidal alternating luminescence that follows a similar trend to that of the simultaneously monitored current – a plot of the amplitude versus potential approximates a bell‐shaped curve. Notably, the luminescent response to the current is detected with a smartphone, which underscores the portability of this method. The fidelity of the transduced signal is determined both in a traditional 3‐electrode configuration and at a BPE. These experimental results indicate that the alternating luminescence follows the current sufficiently for quantitative sensing but is diminished at higher frequencies and peaks at a shifted potential. These results are significant because they demonstrate the potential for application of ACV at BPE arrays for multiplexed point‐of‐need sensors and provide guidance for the selection of reporting reactions in this context.
Elucidation of an Allosteric Mode of Action for a Thienopyrazole RORγt Inverse Agonist
Authors: de Vries Rens M. J. M. , Doveston Richard G. , Meijer Femke A. , Brunsveld Luc 
Published: February 2020

AbstractThe demand for allosteric targeting of nuclear receptors is high, but examples are limited, and structural information is scarce. The retinoic acid‐related orphan receptor gamma t (RORγt) is an important transcriptional regulator for the differentiation of T helper 17 cells for which the first, and some of the most promising, examples of allosteric nuclear receptor modulation have been reported and structurally proven. In a 2015 patent, filed by the pharmaceutical company Glenmark, a new class of small molecules was reported that act as potent inverse agonists for RORγt. A compound library around the central thienopyrazole scaffold captured a clear structure‐activity relationship, but the binding mechanism of this new class of RORγt modulators has not been elucidated. Using a combination of biochemical and X‐ray crystallography studies, here the allosteric mechanism for the inverse agonism for the most potent compound, classified in the patent as “example 13”, is reported, providing a strongly desired additional example of allosteric nuclear receptor targeting.
A Two‐Sequence, Four‐Period, Crossover, Replicate Study to Demonstrate Bioequivalence of Warfarin Sodium Tablet in Healthy Chinese Subjects Under Fasting and Fed Conditions
Authors: Hu Chaoying , Chen Xiaoping , Zhao Zirun , Gao Dan , Gong Shili , Zhang Lizhi , Xu Yongpeng , Li Lin , Zhang Lan 
Published: February 2020

AbstractWarfarin is a narrow therapeutic index anticoagulant drug, and several generic formulations have been approved worldwide. However, there has been no report evaluating the bioequivalence of warfarin sodium according to US Food and Drug Administration draft guidance. We designed a 2‐sequence and 4‐period crossover study to compare the pharmacokinetic profile and assess bioequivalence between the test warfarin sodium tablet and reference product Coumadin (2.5 mg) in 56 healthy Chinese subjects under fasting and fed conditions. The plasma concentration of warfarin was analyzed by a validated liquid chromatography‐tandem mass spectrometry assay, and the reference‐scaled procedure was used to determine bioequivalence for the pharmacokinetics parameters. The results showed that the point estimate of geometric mean ratios of Cmax and AUC0‐t for warfarin were 103.21% and 99.31%, respectively, in the fasting condition and 100.62% and 98.98%, respectively, in the fed condition, and the 90% confidence intervals were all within the range of 90.00%‐111.11%. The upper limit of the 90% confidence interval of estimated within‐subject variation ratios of the test and reference products was 1.33 for Cmax and 2.22 for AUC0‐t under the fasting condition and 1.68 for Cmax and 2.15 for AUC0‐t under the fed condition. Overall, bioequivalence of the 2 warfarin sodium products was demonstrated.
Numerical Simulation of Heat Transfer and Convection for CaF2 Crystal Growth by Vertical Bridgman Growth Method
Authors: Li Xiaohui , Jiang Dapeng , Wang Jingya , Qian Xiaobo , Liu Rongrong , Wu Qinghui , Zhang Zhonghan , Su Liangbi 
Published: February 2020

AbstractHerein, simulations of heat transfer and convection for CaF2 crystal growth are performed. Effects of internal radiation of the crystal and the melt are investigated, indicating that the temperature and flow field near the crystal–melt interface are the most affected. The temperature gradient and flow intensity near the interface have a significant change as the absorption coefficient of crystal and melt changes. Simulations at different growth stages for Nd:CaF2 crystal are also conducted to study the evolution of the temperature field and flow field. The interface is slightly convex to the melt during the entire constant‐diameter growth stage, which coincides with the actual crystal growth result. The flow intensity is extremely strong at the top and bottom of the melt, and three different vortexes exist during the entire growth process.
Solution Growth and Performance Study of Cs2AgBiBr6 Single Crystal
Authors: Su Jing , Huang Yi‐qiang , Chen Han , Huang Jing 
Published: February 2020

AbstractCs2AgBiBr6 high purity polycrystalline powders are synthesized by solution method. The millimeter‐sized Cs2AgBiBr6 crystals are obtained by cooling method with hydrobromic acid as solvent. Powder X‐Ray diffraction (XRD) analysis shows that the crystal is of cubic structure and its lattice constant is a=b=c=11.2562 Å. Optical absorption property is tested by ultraviolet‐visible (UV‐Vis) spectrophotometer. The results show that the absorption edge of the Cs2AgBiBr6 crystal is at about 593 nm and the band gap value is 2.12 eV. In addition, the thermogravimetric analysis/differential thermal analysis (TG/DTA) curves of Cs2AgBiBr6 crystal at 20–800 °C are measured. The thermal decomposition mechanism of Cs2AgBiBr6 crystal is analyzed. The results show that Cs2AgBiBr6 crystal with high quality can be prepared by solution method, and it has potential application advantages in the field of photoelectric devices.
Investigations into the analysis of intact drug conjugates in animal sport doping control – Development and assessment of a rapid and economical approach for screening greyhound urine
Authors: Gray Bob , Tuckley Lisa , Cutler Charlotte , Biddle Simon , Hudson Simon , Gower Simon , Vanhaecke Lynn 
Published: February 2020

AbstractAnimal sport doping control laboratories are constantly reviewing ways in which they can improve their service offering whilst ensuring that they remain economically viable. This paper describes the development and assessment of a rapid and economical method for the detection of intact glucuronide conjugates of three anabolic steroids and their metabolites along with three corticosteroids in canine urine. The analysis of intact drug conjugates for animal sport doping control is generally not performed routinely as it presents a number of analytical challenges, not least of which is the lack of availability of appropriate reference standards. Here, we report the development of a UHPLC–MS/MS method using APCI in the negative ion mode for the detection of intact phase II conjugates, including the importance of in vitro incubations in order to provide appropriate reference materials. Cross‐validation of the developed method demonstrated that the detection capability of the intact phase II conjugates of stanozolol, boldenone, nandrolone, and their metabolites along with the corticosteroids dexamethasone and methylprednisolone was equivalent to that achieved in routine race‐day screens. The new process has been in operation for approximately 2 years and has been used to analyze in excess of 13500 canine urine samples, resulting in a number of positive screening findings. To the best of our knowledge, this is the first reported use of a routine screen for intact drug conjugates within animal sport doping control.
Factors affecting the persistence of endangered Ganges River dolphins (Platanista gangetica gangetica)
Authors: Paudel Shambhu , Koprowski John L. 
Published: February 2020

AbstractThe Ganges–Brahmaputra–Meghna and Karnaphuli (GBMK) River Basin in Nepal, India, and Bangladesh is among the world's most biodiverse river basins. However, human‐induced habitat modification processes threaten the ecological structure of this river basin. Among the GBMK’s diverse flora and fauna of this freshwater ecosystem, the endemic Ganges River dolphin (Platanista gangetica gangetica; GRD) is one of the most charismatic species in this freshwater ecosystem. Though a >50% population size reduction has occurred since 1957, researchers and decision‐makers often overlook the persistence (or evolutionary potential) of this species in the highly fragmented GBMK. We define the evolutionary potential as the ability of species/populations to adapt in a changing environment by maintaining their genetic diversity. Here, we review how evolutionary trap mechanisms affect the dynamics and viability of the GRD (hereafter Ganges dolphin) populations after rapid declines in their population size and distribution. We detected six potential trap mechanisms that might affect the Ganges dolphin populations discretely or in combination: (a) habitat modification; (b) occurrence of finite and geographically restricted local populations; (c) ratio of effective to estimate population size; (d) increasing risk of inbreeding depression in genetically isolated groups; (e) at‐risk behavioral attributes; and (f) direct fisheries–dolphin interactions. Because evolutionary traps appear most significant during low water season, they adversely affect demographic parameters, which reduce evolutionary potential. These traps have already caused local extirpation events; therefore, we recommend translocation among populations, including restoring and preserving essential habitats as immediate conservation strategies. Integrative evolutionary potential information based on demographic, genetic, and environmental data is still lacking. Thus, we identify gaps in the knowledge and suggest integrative approaches to understand the future of Ganges dolphins in South Asian waterways.
Analysis of the water‐filling process for crude oil pipelines with a large drop in height
Authors: Liu Enbin , Guo Bingyan , Wang Mingjun , Ma Xi , Peng Yong 
Published: February 2020

AbstractTo explore the problem of the slack flow and waterhead having a huge impact on the low point of a pipeline during the water‐filling process of a large‐drop pipeline, the crossing section of the Nujiang China‐Myanmar crude oil pipeline (for which the maximum height difference is 1480 m) is taken as an actual case, and water filling of an oil pipe segment with a large drop is simulated based on an OLGA multiphase flow transient simulation. The maximum velocity, pressure, and corresponding liquid holdup at different low points of the pipeline are studied, and the variations of water flow velocity, pressure, and liquid holdup with time at different low points under different load conditions are obtained. A stress analysis of the pipeline is performed through CAESAR II. The results showed that, when the volume flow rate was 900‐2000 m3/h, the probability of slug flow in pipe could be reduced by 57%. Meanwhile, the tube pressure fluctuation and damage to the pipeline and equipment are reduced and pipeline transportation efficiency is improved, thereby providing an effective basis for engineering practice.