bluuebunny/crossref_metadata_2025_split huggingface dataset:
Enzymatic Synthesis of Poly(caprolactone): A QM/MM Study
Authors: Figueiredo Pedro R. , Almeida Beatriz C. , Dourado Daniel F. A. R. , Sousa Andreia F. , Silvestre Armando J. D. , Carvalho Alexandra T. P. 
Published: June 2020

AbstractOur reliance on synthetic polymers (plastics) is causing immeasurable damage to the environment. Better alternatives are actively being sought‐after, such as biodegradable polyesters obtained by enzymatic synthesis. Here we compare in detail the catalytic mechanisms for poly(caprolactone) synthesis by the enzymes Archaeoglobus fulgidus carboxylesterase (AfEST) and Candida antarctica lipase B (CalB) using Quantum Mechanics/Molecular Mechanics Molecular Dynamics simulations. In the ring‐opening step (rate‐limiting) the significantly higher free energy barrier found for AfEST is a consequence of the larger distance between the histidine‐aspartate pair and the oxygen of the lactone, and a shorter distance to the serine nucleophile, favouring the reverse reaction towards the initial reactants. Our results give important insights towards the design of enzymatic variants which combine high activity and high thermostability in the synthesis of poly(caprolactone), which due to its bioresorbability is of great importance for biomedical applications.
Electrochemical and Spectroscopic Study of EuIII and EuII Coordination in the 1‐Ethyl‐3‐methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid
Authors: Bengio David , Dumas Thomas , Arpigny Sylvie , Husar Richard , Mendes Eric , Solari Pier Lorenzo , Schlegel Michel L. , Schlegel Daniel , Pellet‐Rostaing Stéphane , Moisy Philippe 
Published: June 2020

AbstractSeparation processes based on room temperature ionic liquids (RTIL) and electrochemical refining are promising strategies for the recovery of lanthanides from primary ores and electronic waste. However, they require the speciation of dissolved elements to be known with accuracy. In the present study, Eu coordination and EuIII/EuII electrochemical behavior as a function of water content in 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIm][NTf2]) was investigated using UV–visible spectrophotometry, time‐resolved laser fluorescence spectroscopy, electrochemistry, and X‐ray absorption spectroscopy. In situ measurements were performed in spectroelectrochemical cells. Under anhydrous conditions, EuIII and EuII were complexed by NTf2, forming Eu−O and Eu−(N,O) bonds with the anion sulfoxide function and N atoms, respectively. This complexation resulted in a greater stability of EuII, and in quasi‐reversible oxidation–reduction with an E0’ potential of 0.18 V versus the ferrocenium/ferrocene (Fc+/Fc) couple. Upon increasing water content, progressive incorporation of water in the EuIII coordination sphere occurred. This led to reversible oxidation–reduction reactions, but also to a decrease in stability of the +II oxidation state (E0’=−0.45 V vs. Fc+/Fc in RTIL containing 1300 mm water).
Dipolar Nanocars Based on a Porphyrin Backbone
Authors: Nishino Toshio , Martin Colin J. , Takeuchi Hiroki , Lim Florence , Yasuhara Kazuma , Gisbert Yohan , Abid Seifallah , Saffon‐Merceron Nathalie , Kammerer Claire , Rapenne Gwénaël 
Published: June 2020

AbstractThe design and synthesis of a new family of nanocars is reported. To control their motion, we integrated a dipole which can be tuned thanks to strategic donor and acceptor substituents at the 5‐ and 15‐positions of the porphyrin backbone. The two other meso positions are substituted with ethynyltriptycene moieties which are known to act as wheels. Full characterization of nine nanocars is presented as well as the electrochemistry of these push‐pull molecules. DFT calculations allowed us to evaluate the magnitude of the dipoles and to understand the electrochemical behavior and how it is affected by the electron donating and accepting groups present. An X‐ray crystal structure of one nanocar has also been obtained.
The Relevance of Size Matching in Self‐assembly: Impact on Regio‐ and Chemoselective Cocrystallizations
Authors: Lin Jing‐Xiang , Daolio Andrea , Scilabra Patrick , Terraneo Giancarlo , Li Hongfan , Resnati Giuseppe , Cao Rong 
Published: June 2020

AbstractDecamethonium diiodide is reported to perform the chemo‐ and regioselective encapsulation of para‐dihalobenzenes through the competitive formation of halogen‐bonded cocrystals starting from solutions that also contain ortho and meta isomers. Selective caging in the solid occurs even when an excess ortho or meta isomers, or even a mixture of them, is present in the solution. A prime matching between the size and shape of the dication and the formed dianions plays a key role in enabling the selective self‐assembly, as proven by successful encapsulation of halogen‐bond donors as weak as 1,4‐dichlorobenzene and by the results of cocrystallization trials involving mismatching tectons. Encapsulated para‐dihalobenzenes guest molecules can be removed quantitatively by heating the cocrystals under reduced pressure and be recovered as pure materials. The residual decamethonium diiodide can be recycled with no reduction in selectivity.
Hydrogen‐Atom Tunneling in Metaphosphorous Acid
Authors: Qian Weiyu , Chu Xianxu , Song Chao , Wu Zhuang , Jiao Mengqi , Liu Hanwen , Zou Bin , Rauhut Guntram , Tew David P. , Wang Lina , Zeng Xiaoqing 
Published: June 2020

AbstractInvited for the cover of this issue is X. Zeng and co‐workers at Soochow University, University of Stuttgart, and Max‐Planck Institute for Solid State Research. The image depicts the fast tunneling transformation of the highly elusive metaphosphorous acid (HOPO). Read the full text of the article at 10.1002/chem.202000844.
Preparation and Thermal Properties of Shape‐stabilized Paraffin/ NPGDMA/BN Composite for Phase Change Energy Storage
Authors: Li Xuefeng , Chen Lingying , Han Weifang , Ge Chunhua , Guan Hongyu , Zhang Rui , Zhang Xiangdong 
Published: June 2020

Summary of main observation and conclusionParaffin, as an excellent phase change material (PCM), is limited by the leakage problem and low thermal conductivity. In this research, a novel paraffin/neopentyl glycol dimethacrylate/boron nitride (paraffin/NPGDMA/BN) composite PCM was successfully prepared via a physical mixing process. NPGDMA in paraffin/NPGDMA/BN composite PCM was cured by UV light under the action of photo initiator, which can improve the shape stability to avoid the leakage of paraffin in the process of phase change. By comparing the leakage rate, latent heat, and thermal conductivity, the optimal mass ratio of paraffin and NPGDMA was selected to be 7 : 3. It was showed that the presence of 5 wt% BN led to increasing in thermal conductivity by up to 59%. The microstructure of the composite PCMs was characterized by SEM, FTIR, and XRD. The composite PCMs can be processed into a variety of shapes by using molds. The paraffin/NPGDMA/BN composite PCM exhibited a significantly improved shape stability and large phase change enthalpy of 123.0 J/g. The leakage rate of paraffin/NPGDMA/BN was much improved after being soaked with petroleum ether.
Reducing Energy Loss and Morphology Optimization Manipulated by Molecular Geometry Engineering for Hetero‐junction Organic Solar Cells
Authors: Xu Guodong , Rao Huan , Liao Xunfan , Zhang Youdi , Wang Yuming , Xing Zhi , Hu Ting , Tan Licheng , Chen Lie , Chen Yiwang 
Published: June 2020

Summary of main observation and conclusionMolecular geometry engineering is an effective strategy to control the micromorphology and molecular energy level in organic photovoltaics (OPVs). Two novel copolymers based on alkylsilyl‐ and chloride‐functionalized benzodithiophene (BDT) were designed and synthesized for wide bandgap copolymer donor materials in OPVs. It was found that the two copolymers exhibited distinctly different properties in active layer when blended with fullerene‐free acceptor IT‐4F. The chloride‐functionalized copolymer PBDTCl‐TZ with deeper molecular energy level and better coplanar structure induced more ordered aggregation in blend film. Thus, the device based on PBDTCl‐TZ exhibits better energy alignment with IT‐4F and smaller radiative recombination. Furthermore, the non‐radiative recombination of PBDTCl‐TZ:IT‐4F based device is about 45 mV lower than the PBDTSi‐TZ:IT‐4F based device, contributing to a lower energy loss (Eloss), and a higher open‐circut voltage (VOC). As a result, the devices based on the blend of PBDTCl‐TZ:IT‐4F exhibit a high power conversion efficiency (PCE) of up to 12.2% with a high VOC of 0.837 V, higher than that of PBDTSi‐TZ:IT‐4F, of which the PCE is 11.2% with a VOC of 0.781 V.
Automated classification of cancer from fine needle aspiration cytological image use neural networks: A meta‐analysis
Authors: Huang Jian , Wang Dongcun , Da Jiping 
Published: June 2020

AbstractBackgroundThe role of retrospective analysis has been evolved greatly in cancer research. We undertook this meta‐analysis to evaluate the diagnostic value of Neural networks (NNs) in Fine needle aspiration cytological (FNAC) image of cancer.MethodsWe systematically retrieved 396 literatures on cytodiagnosis of NNs from Cochrane, PubMed, and EMBASE. After screening, only six studies were included in meta‐analysis finally. Data was comprehensively analyzed by RevMan and meta‐Disc software.ResultsA total of 1165 cases were extracted from six articles. Among them, 593 cases were in the abnormal/positive group and 572 cases in the normal/negative group. The pooled estimates for the NNs cytology were Area under ROC curve (AUC): 0.99, Sensitivity: 0.85 (95% CI:0.82‐0.88), Specificity: 0.96 (95% CI:0.94‐0.97), Positive Likelihood Ratio (LR):18.43 (95% CI:6.83‐49.74), Negative Likelihood Ratio (LR): 0.06 (95% CI:0.001‐0.58), and Diagnostic odds ratio (DOR): 343.21 (34.41‐3422.77).ConclusionsThis meta‐analysis confirms that NNs Automated Classification algorithm can facilitate to some extent the FNCA diagnosis of cancer.
Carbon isotopic characterization of prednisolone and prednisone pharmaceutical formulations: Implications in antidoping analysis
Authors: Iannella Loredana , Botrè Francesco , Colamonici Cristiana , Curcio Davide , Ciccarelli Chiara , Mazzarino Monica , de la Torre Xavier 
Published: June 2020

AbstractTwenty‐two pharmaceutical formulations containing prednisolone or prednisone commercially available in Italy, Belgium, Spain, Brazil, and India were analyzed through a specific gas chromatography combustion isotope ratio mass spectrometry (GC‐C‐IRMS) method. All of them showed typical non‐endogenous δ13C values, except for the Belgian nasal spray, Sofrasolone®, with a less depleted 13C content (−17.84 ± 0.18‰). Observational studies were performed on two volunteers in therapy with Sofrasolone® to confirm the applicability of the method and to suggest adequate interpretation criteria also in the case of drugs with less negative δ13C values. Urine samples were collected before, during, and within the 36 hours after the administration of the spray. Both δ13C values and urinary concentrations of prednisolone and prednisone were evaluated. All samples were subjected to an adequate pre‐treatment (enzymatic hydrolysis, liquid/liquid extraction, and two sequential HPLC steps) before injection to the GC‐C‐IRMS instrument, according to the method recently developed and validated in our laboratory. Pregnanediol (PD), tetrahydro‐11‐deoxycortisol (THS), and pregnanetriol (PT) were selected as endogenous reference compounds (ERC). The excretion profile was estimated through liquid chromatography coupled to tandem mass spectrometry (LC–MS/MS) method used routinely for the quali‐quantitative detection of glucocorticoids. δ13C values and urinary levels of prednisolone and prednisone were also determined after the intake of one single vial of Sintredius®, a prednisolone oral formulation with a conventional more negative δ13C value (−29.28 ± 0.25‰). Finally, the potential masking effect that combined therapy with Sofrasolone® and Sintredius® could induce on the IRMS findings was investigated.
Glucagon‐like peptide‐1 receptor agonists (GLP‐1 RAs) for the management of nonalcoholic fatty liver disease (NAFLD): A systematic review
Authors: Lv Xiaodan , Dong Yongqiang , Hu Lingling , Lu Feiyu , Zhou Changyu , Qin Shaoyou 
Published: June 2020

AbstractThere are no licensed drugs for nonalcoholic fatty liver disease (NAFLD), and there is a lack of consensus on the best outcome measures for controlled trials. This systematic review aimed to evaluate the efficacy of GLP‐1 RAs in the management of NAFLD, the degree of heterogeneity in trial design and the robustness of conclusions drawn from these clinical trials. We searched publication databases and clinical trial registries through 2 November 2019 for clinical trials with NAFLD. We evaluated improvements in histological findings, noninvasive markers of hepatic steatosis, inflammation, and fibrosis, insulin resistance and anthropometric measures. Our final analysis included 24 clinical trials, comprising 6313 participants with a mean duration of 37 weeks. Four clinical trials, including RCT (n = 1), single‐arm studies (n = 2) and case series studies (n = 1), used biopsy‐confirmed liver histological change as their end‐points. The remaining studies (n = 20) used surrogate end‐points. GLP‐1 RAs were effective for the improvement in hepatic inflammation, hepatic steatosis and fibrosis. More importantly, GLP‐1 RAs showed promise in improving the histological features of NASH. In addition, 8 ongoing trials were identified. In this systematic review of published and ongoing clinical trials of the efficacy of GLP‐1RAs for NAFLD, we found that GLP‐1 RAs are effective for hepatic steatosis and inflammation, with the potential to reverse fibrosis. Further prospective studies of sufficient duration using histological end‐points are needed to fully assess the efficacy of GLP‐1 RAs in the management of NAFLD.
Detection of viral SARS‐CoV‐2 genomes and histopathological changes in endomyocardial biopsies
Authors: Escher Felicitas , Pietsch Heiko , Aleshcheva Ganna , Bock Thomas , Baumeier Christian , Elsaesser Albrecht , Wenzel Philip , Hamm Christian , Westenfeld Ralph , Schultheiss Maximilian , Gross Ulrich , Morawietz Lars , Schultheiss Heinz‐Peter 
Published: June 2020

AbstractAimsSince December 2019, the novel coronavirus SARS‐CoV‐2 has spread rapidly throughout China and keeps the world in suspense. Cardiovascular complications with myocarditis and embolism due to COVID‐19 have been reported. SARS‐CoV‐2 genome detection in the heart muscle has not been demonstrated so far, and the underlying pathophysiological mechanisms remain to be investigated.Methods and resultsEndomyocardial biopsies (EMBs) of 104 patients (mean age: 57.90 ± 16.37 years; left ventricular ejection fraction: 33.7 ± 14.6%, sex: n = 79 male/25 female) with suspected myocarditis or unexplained heart failure were analysed. EMB analysis included histology, immunohistochemistry, and detection of SARS‐CoV‐2 genomes by real‐time reverse transcription polymerase chain reaction in the IKDT Berlin, Germany. Among 104 EMBs investigated, five were confirmed with SARS‐CoV‐2 infected by reverse real‐time transcriptase polymerase chain reaction. We describe patients of different history of symptoms and time duration. Additionally, we investigated histopathological changes in myocardial tissue showing that the inflammatory process in EMBs seemed to permeate vascular wall leading to small arterial obliteration and damage.ConclusionsThis is the first report that established the evidence of SARS‐CoV‐2 genomes detection in EMBs. In these patients, myocardial injury ischaemia may play a role, which could explain the ubiquitous troponin increases. EMB‐based identification of the cause of myocardial injury may contribute to explain the different evolution of complicated SARS‐CoV‐2‐infection and to design future specific and personalized treatment strategies.
Effect of hot smoking treatment in improving Sensory and Physicochemical Properties of processed Japanese Spanish Mackerel Scomberomorus niphonius
Authors: Baten Md. Abdul , Won Na Eun , Mohibbullah Md. , Yoon Sung‐Joon , Hak Sohn Jae , Kim Jin‐Soo , Choi Jae‐Suk 
Published: June 2020

AbstractJapanese Spanish Mackerel (JSM) Scomberomorus niphonius (Cuvier 1832) is an important commercial fish species in South Korea. The postharvest handling, preservation, and storage of JSM have not been clearly understood, and therefore, it is very often oxidized to produce off‐flavor while marketed as the raw or frozen state. To overcome these problems, the present study was designed to adapt the hot smoke processing technique for improving the sensorial, physicochemical, and microbial qualities of JSM with extended shelf life. The hot smoking (70°C) with different sawdusts at the different smoke times (0, 20, 25, and 30 min) was applied to process JSM fillet. The smoked JSM obtained higher sensory attributes (appearance, odor, taste, color, texture, and overall preferences) and suppressed bacterial growth, pH, volatile base nitrogen, thiobarbituric acid‐reactive species, and trimethylamine N‐oxide at an optimum smoking time of 25 min using oak sawdust. Moreover, it possessed higher nutritional value and beneficial polyunsaturated fatty acids such as docosahexaenoic acid (DHA), 4.19 g/100 g, and eicosapentaenoic acid (EPA), 1.82 g/100 g. The smoked JSM product extended shelf life up to 42 days at 10°C storage temperature. The overall findings indicate that the hot smoking technology with JSM could be effective in achieving good sensorial, nutritional, and functional attributes to the consumer.
Preconception subsidized insurance: Prenatal care and birth outcomes by race/ethnicity
Authors: Palmer Makayla 
Published: June 2020

AbstractLow‐income pregnant women have been Medicaid eligible since the 1980s, but the Affordable Care Act (ACA)'s expansion of Medicaid to women preconception has the potential to improve pregnancy and birth outcomes by removing delays in Medicaid enrollment. More substantially, the ACA expanded subsidized nongroup maternity coverage. Pre‐ACA, nongroup health insurance had generally excluded maternity coverage and was prohibitively expensive for low‐income individuals, but the ACA's creation of the Marketplace made maternity coverage mandatory and provides income‐based subsidies. I use a simulated eligibility approach to measure how these two aspects of the ACA impacted pregnancy and birth outcomes for first‐time mothers, paying special attention to racial‐ethnic differences. I find expanding Medicaid to women prior to pregnancy significantly improves the share of women with a prenatal care visit in the first trimester for non‐Hispanic Whites and Blacks. Expansions in non‐Medicaid subsidized insurance, such as Marketplace insurance, significantly reduce the share of births paid by Medicaid and increased breastfeeding across all racial and ethnic groups. Neither type of subsidized insurance had significant, robust impacts on birth outcomes.
What the thyroid cancer patient wants to know: ThyCa survey by the American Head and Neck Society Endocrine Surgery Section
Authors: Dhillon Vaninder K. , Silver Karcioglu Amanda , Bloom Gary , Randolph Gregory , Lango Miriam 
Published: June 2020

AbstractObjectiveTo survey a large cohort of thyroid cancer survivors from ThyCa on information needs and expectations of their treatment to better understand the pretreatment counseling, information, and support needs of this population.MethodsAnonymous survey of thyroid cancer survivors.ResultsOne thousand one hundred twenty‐four patients with thyroid cancer participated in the survey. Three hundred sixty‐two (37.44%) reported not having had a full understanding of their treatment plan and 407 (46.41%) reported that their thyroid cancer treatment did not conform to expectations. Patients diagnosed at younger ages were significantly more likely to report inadequate understanding of the treatment, failure of treatment to meet expectations, and call for greater attention to psychological well‐being. Older patients were more likely to report unexpected effects on speech and swallowing. Regardless of age, patients most frequently called for greater attention to management of energy levels (endorsed by 61% of respondents), psychological well‐being (50%), and weight changes (48%).ConclusionsImprovements are needed in age‐specific communication of thyroid cancer diagnosis and treatment.
An information model‐based interface design method: A case study of cross‐channel platform interfaces
Authors: Chiu Ming‐Chuan , Wu Jia‐Jiu 
Published: June 2020

AbstractInterface design involves large amounts of information and many complex processes. However, existing interface design methods have not addressed the potential to allocate information volume reasonably and effectively. In addition, current usability testing methods do not customize the weights of usability criteria for different displays. This study addresses the problem of too much information in the early stages of interface design and introduces the use of weighted usability criteria for developing different types of the user interface (UI) displays. An information model that can reasonably distribute information to varied interfaces to improve usability is presented. Using the analytic hierarchy process to weight usability criteria according to UI type, the proposed method generates convincing and objective usability test results. It handles the overall processing and effectively distributes information within a reasonable range, allowing designers to improve UI usability levels. Our findings compare the performance of an original interface and an improved interface, resulting in significant differences for both websites and mobile phone apps. This study provides a systematic interface design method enabling developers to use a core set of directions for developing more engaging interfaces and customizing usability criteria according to display type, resulting in more sophisticated and rewarding UI designs.
Diagnostic and Prognostic Tests for Oral Diseases: Practical Applications
Authors: Kornman Kenneth S. 
Published: June 2020

AbstractDental caries and periodontitis are initiated by specific bacteria and modified by host and environmental factors. Individuals have great differences in their rates of disease progression, but a small set of risk factors, such as smoking and diabetes, can distinguish patients at high risk for more severe disease. The application of information about factors that influence disease can be used to improve disease prevention and management. Knowledge of when specific information may be valuable should lead to the optimal management of individual patients. The use of diagnostic and prognostic tests and their application to the assessment and management of dental caries and periodontitis are the focus of this review.
Treatment of Tobacco Use and Dependence: The Role of the Dental Professional
Authors: Walsh Margaret M. , Ellison James A. 
Published: June 2020

AbstractThe purpose of this article is to discuss tobacco use and dependence, effective treatments, and the role of the dental professional. Tobacco dependence is discussed as a chronic condition characterized by a vulnerability to relapse that persists for perhaps years. The need for ongoing rather than just acute care is highlighted. Effective treatments for tobacco dependence exist. Brief clinical intervention makes a difference. It is recommended that every dental patient who uses tobacco be offered at least one of the effective treatments available. In so doing, dental professionals can play an important role in primary prevention of adverse health effects and can have an important public health impact by helping to counter tobacco use.