bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sketch‐based modeling with a differentiable renderer
Authors: Xiang Nan , Wang Ruibin , Jiang Tao , Wang Li , Li Yanran , Yang Xiaosong , Zhang Jianjun 
Published: August 2020

AbstractSketch‐based modeling aims to recover three‐dimensional (3D) shape from two‐dimensional line drawings. However, due to the sparsity and ambiguity of the sketch, it is extremely challenging for computers to interpret line drawings of physical objects. Most conventional systems are restricted to specific scenarios such as recovering for specific shapes, which are not conducive to generalize. Recent progress of deep learning methods have sparked new ideas for solving computer vision and pattern recognition issues. In this work, we present an end‐to‐end learning framework to predict 3D shape from line drawings. Our approach is based on a two‐steps strategy, it converts the sketch image to its normal image, then recover the 3D shape subsequently. A differentiable renderer is proposed and incorporated into this framework, it allows the integration of the rendering pipeline with neural networks. Experimental results show our method outperforms the state‐of‐art, which demonstrates that our framework is able to cope with the challenges in single sketch‐based 3D shape modeling.
Evaluation of i‐Motif Formation in the Serotonin Transporter‐Linked Polymorphic Region
Authors: Thorne Bryony N. , Ellenbroek Bart A. , Day Darren J. 
Published: August 2020

AbstractNeuropsychiatric disorders such as major depressive disorder (MDD) arise from a complex set of genetic and environmental factors. The serotonin transporter (SERT) is a key regulator of synaptic serotonin (5‐HT), and its inhibition is an important pharmacological target for treating MDD. The SERT‐linked polymorphic region (5‐HTTLPR) contains two major variants (short and long) that have been implicated in modulating susceptibility to MDD by altering the level of expression of SERT. Both variants contain C‐rich repeats that conform to consensus i‐motif folding sequences. i‐Motifs are quadruplex DNA structures that have been proposed to have a role in transcription regulation. With spectroscopic techniques, we demonstrate that both alleles are able to form i‐motifs at acidic pH, and at neutral pH under conditions of molecular crowding. This highlights the potential for i‐motif formation to contribute to transcriptional regulation of the serotonin transporter, with a potential role in the pathophysiology of neuropsychiatric disorders.
Techno‐Economic Evaluation of d‐Limonene and α‐Pinene Separation from Citrus and Turpentine Oils
Authors: Becerra Jaime-Andrés , Villa Aída-Luz 
Published: August 2020

AbstractThe evaluation of the technical and economic separation of the monoterpenes α‐pinene and d‐limonene from essential oils, carried out by computational simulation of the vacuum fractional distillation in continuous and batch mode from samples of turpentine and citrus oils, was developed using Aspen Plus® software combined with estimations of operational expenses (OPEX) and capital expenses (CAPEX) based on the Guthrie method. The production of d‐limonene and α‐pinene with high purity from the essential oils is a technically feasible process. From the economic point of view and based on the average annual import costs of turpentine and orange oils in Colombia, it was found that the selling prices of α‐pinene and d‐limonene obtained from the distillation module cost analysis depend on the daily production and can be minimized if essential oils are preliminary extracted from local industrial wastes.
Ultrathin, Compacted Gel Polymer Electrolytes Enable High‐Energy and Stable‐Cycling 4 V Lithium‐Metal Batteries
Authors: Song Shufeng , Tan Xinjie , Zhai Yanfang , Yang Guanming , Yao Jianyao , Li Shuai , Hu Ning , Qi Xueli , Li Ru , Ma Wandong , Wen Zhaoyin , Lu Li 
Published: August 2020

AbstractBatteries with lithium metal as anodes and gel polymer membranes as electrolytes are promising, because of their high energy densities and improved safety. To achieve metal battery energy densities that are comparable to liquid‐electrolyte batteries, ultrathin and lightweight gel electrolytes with wide electrochemical stability windows are desired. However, it is challenging to make gel polymer electrolyte membranes with comparable thicknesses to commercial polymer electrolyte separators (<20 μm), because of the porous configuration and increased risk of short‐circuiting cells. Here, we report on a 10 μm‐thick compacted gel polymer electrolyte (TCGPE), demonstrated to have a robust chemical interaction between SiO2 nanoparticles and poly(vinylidene fluoride‐co‐hexafluoropropylene) (PVDF‐HFP) chains that are activated via an in situ sol‐gel reaction. The developed TCGPE exhibits an extremely wide electrochemical stability window of 5.5 V vs. Li/Li+ and prevents the batteries from short‐circuiting even at a high current density of 1.0 mA cm−2. Moreover, Li/TCGPE/LiNi0.5Co0.2Mn0.3O2 shows an excellent capacity retention of 99.8 % after 180 cycles at 1 C rate.
Highly Chemoselective Esterification from O‐Aminoallylation of Carboxylic Acids: Metal‐ and Reagent‐Free Hydrocarboxylation of Allenamides
Authors: Pradhan Tapas R. , Lee Hae Eun , Gonzalez‐Montiel Gisela A. , Cheong Paul Ha‐Yeon , Park Jin Kyoon 
Published: August 2020

AbstractMetal‐free hydrocarboxylation of allenamides with various functionalized carboxylic acids were achieved with complete regio‐ and stereocontrol (>49:1). This environmentally compatible transformation affords γ‐acyloxyenamides with exclusive E‐selectivity. Electron rich, electron poor, aliphatic, aryl, and heterocyclic carboxylic acids all gave excellent yields (avg. 89 %, 47 examples). We demonstrate the synthetic potential of this transformation in the late‐stage modification of complex natural carboxylic acids and simple modification of the products to three‐carbon synthons with ample opportunity for further diversification. DFT studies revealed that the reaction occurs in a stepwise manner through the intermediacy of a conjugated iminum species, which is rapidly captured by the carboxylate ion, resulting in the observed linear selectivity.
Ligand Selectivity by Inserting GCGC‐Tetrads into G‐Quadruplex Structures
Authors: Cao Yanwei , Yang Luyan , Ding Pi , Li Wenjing , Pei Renjun 
Published: August 2020

AbstractG‐Quadruplexes (G4s) assembled from tandem G‐rich repeat sequences exhibit significant biological functions and applications, which may well depend on their structural features, such as the planar arrangement of G‐tetrads and flexibility of loop regions. It has been found that cytosine‐intercalated G‐repeat sequences also assemble to be quadruplex structures, involving the formation of nonplanar GCGC‐tetrads. Herein, to investigate the effect of GCGC‐tetrads on structural properties of G4s, some previously studied quadruplexes with or without GCGC‐tetrads were selected, and were used to interact with various developed G4 ligands. Our data show that stacked G‐tetrads in quadruplexes are important for the π–π stacking interactions, thus promoting the combination with end‐stacking ligands, such as porphyrins or planar small molecules. This is confirmed by the observation that the quadruplex formed by d(GGGCT4GGGC) with two internal G‐tetrads and two external GCGC‐tetrads can bind to planar ligands in the presence of specific G4‐stabilizing cations, including K+ and Pb2+, and can realize the sensitive detection of Pb2+. However, the quadruplex composed of two external G‐tetrads and two internal GCGC‐tetrads formed by d(GCGGT3GCGG) facilitates the binding of nonplanar ligands, such as triphenylmethane (TPM) dyes, owing to the structural flexibility induced by internal GCGC‐tetrads. This work provides new insights into the interaction between DNA quadruplexes and specific ligands, which is beneficial to the development of quadruplex‐based biosensors and the design of anticancer drugs.
Use of Crown Ether Functions as Secondary Coordination Spheres for the Manipulation of Ligand–Metal Intramolecular Electron Transfer in Copper–Guanidine Complexes
Authors: Haaf Sebastian , Kaifer Elisabeth , Wadepohl Hubert , Himmel Hans‐Jörg 
Published: August 2020

AbstractIntramolecular electron transfer (IET) between a redox‐active organic ligand and a metal in a complex is of fundamental interest and used in a variety of applications. In this work it is demonstrated that secondary coordination sphere motifs can be applied to trigger a radical change in the electronic structure of copper complexes with a redox‐active guanidine ligand through ligand–metal IET. Hence, crown ether functions attached to the ligand allow the manipulation of the degree of IET between the guanidine ligand and the copper atom through metal encapsulation.
Combining Photodeprotection and Ligation into a Dual‐Color Gated Reaction System
Authors: Alves Jessica , Krappitz Tim , Feist Florian , Blinco James P. , Barner‐Kowollik Christopher 
Published: August 2020

AbstractWe report a photochemical reaction system which requires activation by two colors of light. Specifically, a dual wavelength gated system is established by fusing the visible light mediated deprotection of a dithioacetal with the UV light activated Diels–Alder reaction of an o‐methylbenzaldehyde with N‐ethylmaleimide. Critically, both light sources are required to achieve the Diels–Alder adduct, irradiation with visible or UV light alone does not lead to the target product. The introduced dual gated photochemical system is particularly interesting for application in light driven 3D printing, where two color wavelength activated photoresists may become reality.
Clinical implications of drug‐induced liver injury in early‐phase oncology clinical trials
Authors: Mondaca Sebastian P. , Liu Dazhi , Flynn Jessica R. , Badson Sandy , Hamaway Stefan , Gounder Mrinal M. , Khalil Danny N. , Drilon Alexander E. , Li Bob T. , Jhaveri Komal L. , Schram Alison M. , Kargus Katherine E. , Kasler Mary Kate , Blauvelt Natalie M. , Segal Neil H. , Capanu Marinela , Callahan Margaret K. , Hyman David M. , Gambarin‐Gelwan Maya , Harding James J. 
Published: August 2020

BackgroundData on drug‐induced liver injury (DILI) and acute liver failure (ALF) in modern phase 1 oncology trials are limited, specifically with respect to the incidence and resolution of DILI and the safety of drug rechallenge.MethodsThis study reviewed all patients who were recruited to phase 1 oncology trials between 2013 and 2017 at Memorial Sloan Kettering Cancer Center. Clinicopathologic data were extracted to characterize DILI, and attribution was assessed on the basis of data prospectively generated during the studies. Logistic regression models were used to explore factors related to DILI and DILI recurrence after drug rechallenge.ResultsAmong 1670 cases recruited to 85 phase 1 trials, 81 (4.9%) developed DILI. The rate of DILI occurrence was similar for patients in immune‐based trials and patients in targeted therapy trials (5.0% vs 4.9%), as was the median time to DILI (5.5 vs 6.5 weeks; P = .48). Two patients (0.12%) met the criteria of Hy's law, although none developed ALF. The DILI resolved in 96% of the patients. Pretreatment factors were not predictive for DILI development. Thirty‐six of the 81 patients underwent a drug rechallenge, and 28% of these patients developed DILI recurrence. Peak alanine aminotransferase during the initial DILI was associated with DILI recurrence (odds ratio, 1.04; 95% confidence interval, 1.0‐1.09; P = .035).ConclusionsIn modern phase 1 oncology trials, DILI is uncommon, may occur at any time, and often resolves with supportive measures. Rechallenging after DILI is feasible; however, the high rate of DILI recurrence suggests that clinicians should consider the severity of the DILI episode and treatment alternatives.
Neurochemical phenotype of growth hormone‐responsive cells in the mouse paraventricular nucleus of the hypothalamus
Authors: Quaresma Paula G. F. , dos Santos Willian O. , Wasinski Frederick , Metzger Martin , Donato Jose 
Published: August 2020

AbstractMultiple neuroendocrine, autonomic and behavioral responses are regulated by the paraventricular nucleus of the hypothalamus (PVH). Previous studies have shown that PVH neurons express the growth hormone (GH) receptor (GHR), although the role of GH signaling on PVH neurons is still unknown. Given the great heterogeneity of cell types located in the PVH, we performed a detailed analysis of the neurochemical identity of GH‐responsive cells to understand the possible physiological importance of GH action on PVH neurons. GH‐responsive cells were detected via the phosphorylated form of the signal transducer and activator of transcription‐5 (pSTAT5) in adult male mice that received an intraperitoneal GH injection. Approximately 51% of GH‐responsive cells in the PVH co‐localized with the vesicular glutamate transporter 2. Rare co‐localizations between pSTAT5 and vesicular GABA transporter or vasopressin were observed, whereas approximately 20% and 38% of oxytocin and tyrosine hydroxylase (TH) cells, respectively, were responsive to GH in the PVH. Approximately 55%, 35% and 63% of somatostatin, thyrotropin‐releasing hormone (TRH) and corticotropin‐releasing hormone (CRH) neurons expressed GH‐induced pSTAT5, respectively. Additionally, 8%, 49% and 75% of neuroendocrine TH, TRH and CRH neurons, and 67%, 32% and 74% of nonneuroendocrine TH, TRH and CRH neurons were responsive to GH in the PVH of Fluoro‐Gold‐injected mice. Our findings suggest that GH action on PVH neurons is involved in the regulation of the thyroid, somatotropic and adrenal endocrine axes, possibly influencing homeostatic and stress responses.
Synthesis of Branched Biolubricant Base Oil from Oleic Acid
Authors: Chen Shuang , Wu Tingting , Zhao Chen 
Published: August 2020

AbstractThe mature manufacturing of synthetic lubricants (poly‐α‐olefins, PAO) proceeds through oligomerization, polymerization, and hydrogenation reactions of petrochemical ethylene. In this work, we utilize the inexpensive bio‐derived oleic acid as raw material to synthesize a crotch‐type C45 biolubricant base oil via a full‐carbon chain synthesis without carbon loss. It contains several cascade chemical processes: oxidation of oleic acid to azelaic acid (further esterification to dimethyl azelate) and nonanoic acid (both C9 chains). The latter is then selectively hydrogenated to nonanol and brominated to the bromo‐Grignard reagent. In a next step, a C45 biolubricant base oil is formed by nucleophilic addition (NPA) of excessive C9 bromo‐Grignard reagent with dimethyl azelate, followed by subsequent hydrodeoxygenation. The specific properties of the prepared biolubricant base oil are almost equivalent to those of the commercial lubricant PAO6 (ExxonMobil). This process provides a new promising route for the production of value‐added biolubricant base oils.
Thermally Regenerable Redox Flow Battery
Authors: Facchinetti Irene , Cobani Elkid , Brogioli Doriano , La Mantia Fabio , Ruffo Riccardo 
Published: August 2020

AbstractThe efficient production of energy from low‐temperature heat sources (below 100 °C) would open the doors to the exploitation of a huge amount of heat sources such as solar, geothermal, and industrial waste heat. Thermal regenerable redox‐flow batteries (TRBs) are flow batteries that store energy in concentration cells that can be recharged by distillation at temperature <100 °C, exploiting low‐temperature heat sources. Using a single membrane cell setup and a suitable redox couple (LiBr/Br2), a TRB has been developed that is able to store a maximum volumetric energy of 25.5 Wh dm−3, which can be delivered at a power density of 8 W m−2. After discharging 30 % of the volumetric energy, a total heat‐to‐electrical energy conversion efficiency of 4 % is calculated, the highest value reported so far in harvesting of low‐temperature heat.
Baldwin effects in early stone tools
Authors: Corbey Raymond 
Published: August 2020

AbstractA sizeable dataset comprising millions of lithic artifacts sampling over two million years of early paleolithic tool technology from Africa and Eurasia is now available. The widespread presupposition of an exclusively cultural, that is, socially learned, nature of early stone tools from at least Acheulean times onwards has been challenged by researchers who hypothesize that these tools, a crucial element of early hominin survival strategies, may partly have been under genetic control, next to the effects of various other determinants. The discussion this hypothesis has sparked off in the present journal is here explored somewhat further, focusing on the Baldwin effect.
Comprehensive overview of the quality of plant‐ And animal‐sourced proteins based on the digestible indispensable amino acid score
Authors: Herreman Laure , Nommensen Paul , Pennings Bart , Laus Marc C. 
Published: August 2020

AbstractIndispensable amino acid (IAA) composition and standardized ileal digestibility (SID) of five animal‐ and 12 plant‐based proteins were used to calculate their respective Digestible Indispensable Amino Score (DIAAS) according to the three age categories defined by the Food and Agriculture Organization (FAO). Mean IAA content and mean SID obtained from each protein dataset were subsequently used to simulate optimal nutritional quality of protein mixtures. Datasets revealed considerable variation in DIAAS within the same protein source and among different protein sources. Among the selected protein sources, and based on the 0.5‐ to 3‐year‐old reference pattern, pork meat, casein, egg, and potato proteins are classified as excellent quality proteins with an average DIAAS above 100. Whey and soy proteins are classified as high‐quality protein with an average DIAAS ≥75. Gelatin, rapeseed, lupin, canola, corn, hemp, fava bean, oat, pea, and rice proteins are classified in the no quality claim category (DIAAS <75). Potato, soy, and pea proteins can complement a broad range of plant proteins, leading to higher DIAAS when supplied in the form of protein mixtures and at specific ratios. Such complementarity highlights the potential to achieve an optimal nutritional efficiency with plant proteins alone.
Radiotherapy after breast‐conserving surgery for elderly patients with early‐stage breast cancer: A national registry‐based study
Authors: Wang Fei , Meszoely Ingrid , Pal Tuya , Mayer Ingrid A , Bailey Christina E. , Zheng Wei , Shu Xiao‐Ou 
Published: August 2020

AbstractConsiderable controversies exist regarding whether elderly patients with early‐stage breast cancer receiving breast‐conserving surgery (BCS) should forgo radiotherapy. We utilized the National Cancer Database to analyze data of 115 516 women aged ≥70 years, treated with BCS for T1‐2N0‐1M0 breast cancer between 2004 and 2014. Multivariable Cox proportional hazards model was used to estimate hazard ratios (HR) and 95% confidence intervals (CI) for mortality 3, 5 and 10 years after 90 days of BCS associated with radiotherapy. Patients who received no radiotherapy had a higher mortality rate than those who received radiotherapy (5‐year survival rate: 71.2% vs 83.8%), with multivariable‐adjusted HRs of 1.65 (95% CI: 1.57‐1.72) for 3‐year mortality, 1.53 (1.47‐1.58) for 5‐year mortality and 1.43 (1.39‐1.48) for 10‐year mortality. The association held even for patients ≥90 years. This association was observed in all strata by reasons for radiotherapy omission, receipt of endocrine therapy or chemotherapy, calendar period and other clinical characteristics, with 40% to 65% increased 5‐year mortality for patients without radiotherapy. This positive association persisted when analyses were restricted to patients with T1N0 and estrogen‐receptor‐positive disease who had received endocrine therapy (5‐year mortality: HR 1.47 [1.39‐1.57]) and in propensity score weighted analyses. Our study shows, in routine practice, elderly patients who received no post‐BCS radiotherapy had higher total mortality than those who received radiotherapy. These findings suggest that the current recommendation of omission of post‐BCS radiotherapy for elderly women with early‐stage breast cancer may need to be reconsidered, particularly for those without contraindication.
Block deformation analysis: Density matrix blocks as intramolecular deformation density
Authors: Ravaei Isa , Azami Seyed Mohammad 
Published: August 2020

AbstractBlock deformation analysis as deformation density of atomic orbitals is introduced to analyze intramolecular interactions. In this respect, density matrix blocks in terms of natural atomic orbitals are employed to find interacting and noninteracting multicenter subsystem and extract the corresponding deformation density. Eigenanalysis of this deformation density is performed to result eigenvalues and eigenorbitals as displaced charge due to the intramolecular interaction and orbital space responsible for charge reorganization, respectively, that possesses advantages of other methods, simultaneously. It is applied to several small molecules, different types of carbon allotropes including zero‐, one‐, and two‐dimensional nanostructures, and challenging systems such as ortho‐hydrogen atoms in planar biphenyl. Results highly correlate with delocalization and Wiberg bond indices and show that eigenvalues of block deformation analysis deserved to be considered as bonding index.
The evaluation of low cut‐off index values of Elecsys® HIV combi PT assay in predicting false‐positive results
Authors: Tang Zhuoyun , Gou Yu , Zhang Keyi , Zhao Zhongyi , Wei Yinhao , Li Dongdong , Chen Li , Tao Chuanmin 
Published: August 2020

AbstractObjectiveTo analyze the results of different cut‐off index (COI) values of Elecsys® HIV combi PT assay and to assess the role of COI in reducing the frequency of false‐positive results.MethodsWe conducted a retrospective study of samples analyzed by Elecsys® HIV combi PT assay, a 4th‐generation ECLIA, between 2016 and 2017. A total amount of 379 122 samples were collected for HIV (Human Immunodeficiency Virus) screening.ResultsA total of 379 122 samples were analyzed. 2528 (0.67%) were positive by Elecsys® HIV combi PT. Of these, 468 were false‐positive results, and most of them (94.87%) were in samples with 1 < COI < 15. The false‐positive rate was 0.12%. Patients with false‐positive samples were more distributed in elder (P < .001) and female (P < .001) than true‐positive specimens. The median COI in true‐positive specimens was (385.20), which is significantly higher than false‐positive specimens (2.08). The consistency between Elecsys® HIV combi PT assay and 3rd‐generation and positive predictive value (PPV) increased with higher COI values. Cancer, infection, and neurological diseases were considered the potential confounding factors of HIV false‐positive results (19.44%, 11.11%, and 6.62%, respectively).ConclusionSamples with low COI values, especially those contain confounding factors, need to be further scrutinized to determine whether the confounding factors may cause false‐positive problem. In addition, the hypothesis that low COI values may predict false‐positive results is valid.