bluuebunny/crossref_metadata_2025_split huggingface dataset:
Controlling Ultra‐Large Optical Asymmetry in Amorphous Molecular Aggregations
Authors: Wu Bin , Wu Hongwei , Zhou Yunyun , Zheng Dongxiao , Jia Xiaoyong , Fang Lei , Zhu Liangliang 
Published: October 2020

AbstractAlthough ultra‐large optical asymmetry appears in crystalline materials, distractions from the mesoscopic ordering often causes inauthenticity in chiropticity. In amorphous materials, however, it remains challenging and elusive to achieve large chiropticity. Herein, we report the quantitative control of chiral amplification, on amorphous supramolecular structures of cholesteryl‐linked bis(dipyrrinato)zinc(II), to an exceptionally high level. A proper chiral packing of the building block at several molecular scale considerably contributes to the absorptive dissymmetry factor gabs, although the system is overall disordered. The intense and tunable aggregation strength renders a variable gabs value up to +0.10 and +0.31 in the solution and in film state. On this basis, a superior ON‐OFF switching of chiropticity is realized under external stimuli. This work establishes a general design principle to control over ultra‐large optical asymmetry on a wider scope of chiral materials.
Dielectric and electromagnetic interference shielding properties of zeolite13Xand carbon black nanoparticles basedPVDFnanocomposites
Authors: Rani Priyanka , Ahamed Basheer , Deshmukh Kalim 
Published: October 2020

AbstractIn the present work, Zeolite 13X and carbon black nanoparticles (CBNPs) reinforced polyvinylidene fluoride (PVDF) nanocomposites were obtained by a simple solvent casting technique. The structural, morphological and thermal properties of PVDF/Zeolite 13X/CBNPs nanocomposites with various loadings of Zeolite 13X and CBNPs were investigated using Fourier‐transform infrared spectroscopy, X‐ray diffraction, Scanning electron microscopy and thermo‐gravimetric analysis. The dielectric studies were carried out in the 50 Hz–10 MHz frequency range at room temperature. The electromagnetic interference (EMI) shielding effectiveness (SE) of PVDF/Zeolite 13X/CBNPs nanocomposite was investigated in the 8–18 GHz frequency region (X‐band and Ku‐band). The maximum EMI SE of approximately −11.1 dB (8–12 GHz) and −11.5 dB (12–18 GHz) was observed for PVDF/CBNPs nanocomposites with 10 wt% loading of CBNPs. These findings emphasize the application of PVDF/Zeolite 13X/CBNPs nanocomposites as a potential EMI shielding material.
Two calcium‐binding chaperones from the fat body of the Colorado potato beetle, Leptinotarsa decemlineata (Coleoptera: Chrysomelidae) involved in diapause
Authors: Doğan Cansu , Hänniger Sabine , Heckel David G. , Coutu Cathy , Hegedus Dwayne D. , Crubaugh Linda , Groves Russell L. , Bayram Şerife , Toprak Umut 
Published: October 2020

AbstractMolecular chaperones are crucial for the correct folding of newly synthesized polypeptides, in particular, under stress conditions. Various studies have revealed the involvement of molecular chaperones, such as heat shock proteins, in diapause maintenance and starvation; however, the role of other chaperones in diapause and starvation relatively is unknown. In the current study, we identified two lectin‐type chaperones with calcium affinity, a calreticulin (LdCrT) and a calnexin (LdCnX), that were present in the fat body of the Colorado potato beetle, Leptinotarsa decemlineata (Coleoptera: Chrysomelidae) during diapause. Both proteins possessed an N‐globular domain, a P‐arm domain, and a highly charged C‐terminal domain, while an additional transmembrane domain was present in LdCnX. Phylogenetic analysis revealed distinction at the order level. Both genes were expressed in multiple tissues in larval and adult stages, and constitutively throughout development, though a starvation response was detected only for LdCrT. In females, diapause‐related expression analysis in the whole body revealed an upregulation of both genes by post‐diapause, but a downregulation by diapause only for LdCrT. By contrast, males revealed no alteration in their diapause‐related expression pattern in the entire body for both genes. Fat body‐specific expression analysis of both genes in relation to diapause revealed the same expression pattern with no alteration in females and downregulation in males by post‐diapause. This study suggests that calcium‐binding chaperones play similar and possibly gender‐specific roles during diapause.
Exploring Aldol Reactions on DNA and Applications to Produce Diverse Structures: An Example of Expanding Chemical Space of DNA‐Encoded Compounds by Diversity‐Oriented Synthesis
Authors: Wu Rongfeng , Gao Sen , Du Tian , Cai Kunliang , Cheng Xuemin , Fan Jing , Feng Jing , Shaginian Alex , Li Jin , Wan Jinqiao , Liu Guansai 
Published: October 2020

AbstractA DNA‐encoded chemical library (DECL) is built with combinatorial chemistry, which works by bringing chemical fragments together to generate diverse structures. However, chemical diversity of DNA‐encoded chemical libraries is often limited by DNA compatible synthetic reactions. This report shows a conceptual strategy to expand chemical space of DNA‐encoded chemical libraries by incorporation of diversity‐oriented synthesis in DECL synthesis. We developed Aldol reactions on DNA in a combinatorial way. After obtaining DNA‐tagged α, β‐unsaturated ketones which represent important chemical intermediates, many distinct structures with skeletal diversities are achieved by diversity‐oriented synthesis.
Maternal, pregnancy, and neonatal outcomes for women with Marfan syndrome
Authors: Ramage Kaylee , Grabowska Kirsten , Silversides Candice , Quan Hude , Metcalfe Amy 
Published: October 2020

AbstractBackgroundMarfan syndrome (MFS) is an autosomal dominant hereditary disorder which affects cardiovascular structure and function. With medical advances, more women with MFS experience pregnancy, which may increase maternal and neonatal risk. Existing research has been limited by small or clinical samples. This study examines the association of MFS and adverse maternal, neonatal, and obstetric outcomes.MethodsWe conducted a cross‐sectional study using the discharge abstract database, containing all labor and delivery hospitalizations in Canada (excluding Quebec) from fiscal years 2004–2015 where women delivered a live‐ or stillbirth. We measured maternal and neonatal morbidity, preterm births (<37 weeks), small‐for‐gestational‐age births, perinatal mortality, and adverse maternal cardiovascular events. For each outcome, we calculated the absolute risk for women with and without MFS and used generalized estimating equations with a logit function to calculate odds.ResultsOverall, 2,682,461 women delivered a live or stillborn infant in Canada during the study period, with 135 birth events to women with MFS. Women with MFS did not have significantly higher odds of severe maternal morbidity during their delivery (aOR:1.3; 95%CI: 0.4–4.0). Similarly, their infants did not have significantly higher odds of neonatal morbidity. However, infants born to women with MFS were significantly more likely to be born preterm (aOR:2.6; 95%CI: 1.6–4.3) and to be small‐for‐gestational‐age (aOR:1.8; 95%CI:1.0–3.1).ConclusionsThis population‐based study indicates that, although some women with MFS may experience higher odds of maternal and/or neonatal morbidity during labor and delivery, the majority of women with MFS can have healthy births with proper clinical management.
Quantification of mycophenolic acid in human plasma by liquid chromatography with time‐of‐flight mass spectrometry for therapeutic drug monitoring
Authors: Antunes Natalicia J. , Ince Nina , Raymond Jason , Kipper Karin , Couchman Lewis , Holt David W. , De Nucci Gilberto , Johnston Atholl 
Published: October 2020

AbstractThis study presents, for the first time, the development and validation of a liquid chromatography and time‐of‐flight mass‐spectrometry (LC–TOF–MS) based assay to quantify mycophenolic acid (MPA) in patient samples as part of a routine therapeutic drug monitoring service. MPA was extracted from 50 μl human plasma by protein precipitation, using sulindac as internal standard (IS). Separation was obtained on a Luna™ Omega polar C18 column kept at 40°C. The mobile phase consisted of a mixture of acetonitrile–deionized water (50:50, v/v) with 0.1% formic acid at a flow rate of 350 μl/min. Analyte and IS were monitored on a TOF–MS using a Jet‐Stream™ (electrospray) interface running in positive mode. Assay performance was evaluated by analysing patient plasma (N = 69) and external quality assessment (N = 6) samples. The retention times were 2.66 and 2.18 min for MPA and IS, respectively. The lower limit of quantification of MPA was 0.1 μg/ml. The within‐ and between‐assay reproducibility results ranged from 1.81 to 10.72%. Patient and external quality assessment sample results were comparable with those obtained previously by an in‐house validated LC–MS/MS method. This method showed satisfactory analytical performance for the determination of MPA in plasma over the calibration range of 0.1–15.0 μg/ml.
Enhancing computational thinking in undergraduate engineering courses using model‐eliciting activities
Authors: Liu Zhuo , Xia Jianwen 
Published: October 2020

AbstractFostering of computational thinking (CT) skills has become an essential goal for engineering courses. This paper provides and discusses a teaching approach based on model‐eliciting activity (MEA) for enhancing students' CT in existing engineering courses. To verify the proposed approach, experimental studies were performed with students in the practicum unit of a computer‐aided engineering course. First, we investigated the feasibility of integrating CT training into the engineering courses through guiding students to perform a topic‐specific design task. Second, we compared the influences of the MEA‐based approach and conventional lecture‐based approach on students' learning effect with respect to course objectives and CT skills. Results show the CT‐integrated teaching did not at least weaken the teaching effect of the engineering course, and the MEA‐based approach seems to be more conducive to strengthening students' skills of identifying and solving problems, as well as team cooperation. Results also show the learning effect of the MEA group has apparent advantages for enhancing CT skills. These findings suggest that using MEA in engineering courses is beneficial to promote students' CT skills in terms of simplification, embedding, transformation, and simulation.
Simulation of flow properties of differently shaped particles using the discrete element method
Authors: Berkinova Zhazira , Yermukhambetova Assiya , Golman Boris 
Published: October 2020

AbstractMaterials in a powder form are frequently used in various industries for the manufacturing of commodity and high‐value products. To properly design the powder‐handling equipment and powder processes, it is essential to know the powder flow properties that depend, among other parameters, on the particle shape. The nonspherical particles such as aggregates, cylinders, corn‐shaped particles, and fibers are often used in the industry. Recently, modeling approaches have been devised to simulate the powder flow and particle−particle interactions in powder processing. In this article, we discuss an educational module developed to introduce students to the modeling of powder processes with particles of various shapes and techniques used for the measurement of powder flow properties. The module was designed to support the undergraduate and graduate courses for chemical, material, mechanical, and civil engineering students. The survey revealed that the module increased students’ theoretical knowledge of the powder processing and developed practical skills in the modeling of powder processes.
Identification of key genes and pathways for melanoma in the TRIM family
Authors: Xia YiJun , Zhao Jun , Yang Chunjun 
Published: October 2020

AbstractCertain members of the TRIM family have been shown to have abnormal expression and prognostic value in cancer. However, in the development and progression of melanoma, the role of different TRIM family members remains unknown. To address this issue, this study used the Oncomine, UCSC, Human Protein Atlas, DAVID, and GEPIA databases to study the role of TRIMs in the prognosis of melanoma. Differential expression of TRIM2, TRIM7, TRIM8, TRIM18 (MID1), TRIM19 (PML), TRIM27, and TRIM29 may play an important role in the development of melanoma. The expression TRIM7 and TRIM29 appeared to be helpful in the identification of primary tumors and metastases. Survival analysis suggested that the expression of TRIM27 significantly affected the overall survival and disease‐free survival of melanoma, and its expression was confirmed by qRT‐PCR. Our results indicated that the expression level of TRIM27 might be a prognostic marker of melanoma.
Superheated Steam Drying of Single Wood Particles: Modeling and Comparative Study with Hot Air Drying
Authors: Le Kieu Hiep , Tran Thi Thu Hang , Tsotsas Evangelos , Kharaghani Abdolreza 
Published: October 2020

AbstractA deterministic model is developed to describe the superheated steam drying process of single wood particles. A comparison between calculated data and experimental observations infers that the moisture‐dependent effective diffusivity is suitable to be used for beechwood material drying. To reduce the computational cost of the deterministic drying model, a semi‐empirical model is proposed within the framework of a reaction engineering approach (REA). The validity of the proposed model is checked by comparing against experimental data from literature. The experimental drying behavior may fairly be reflected by the reduced model. Due to the simplicity and predictive ability of the REA model, this semi‐empirical model can be implemented to describe heat and mass transfer between a population of single particles and a drying agent in dryer models.
Large‐Eddy Simulation of Oil‐Water Annular Flow in Eccentric Vertical Pipes
Authors: Silva Andhros G. , de Moraes Deovaldo , Al Arni Saleh , Solisio Carlo , Converti Attilio , Oliveira Ricardo P. S. , Vianna Ardson S. 
Published: October 2020

AbstractOne of the difficulties related to oil exploration is transporting heavy oil since its high viscosity causes high‐pressure drop and energy consumption. In order to save energy, the core annular flow (CAF) can be applied where a two‐phase annular flow occurs, with peripheral water flowing offering a reduction in energy expenditure. The multiphase flow was studied experimentally in a simple purpose‐built unit. To theoretically handle the CAF, computational fluid dynamics simulations were done with the commercial package Ansys Fluent. The flow was considered turbulent, isothermal, incompressible, and 3D, and both stationary and transient cases were evaluated. The volume‐of‐fluid model was adopted for the multiphase system, and water/oil interface and turbulence phenomena were well predicted.
Microstructural and chemical characterization of a purple pigment from a Faiyum mummy portrait
Authors: Gates Glenn , Wu Yaqiao , Burns Jatuporn , Watkins Jennifer , Butt Darryl P. 
Published: October 2020

AbstractResults are presented from analyses that were conducted to explain the presence of chromium, detected noninvasively using energy‐dispersive X‐ray fluorescence (XRF), in the unusually large (2‐3mm diameter) rough gem‐like purple pigment particles in the paint used for a Faiyum mummy portrait. An approximately 50 μm diameter particle of the chromium‐containing purple pigment was extracted from thePortrait of a Bearded Man, dated to Roman Imperial Egypt in the second century,circa170‐180 CE, accession #32.6 in the Walters Art Museum collection. The particle was characterized using energy‐dispersive X‐ray fluorescence analysis, electron microscopy, diffraction, and atom probe tomography. It is demonstrated that the purple pigment particle is a heterogeneous organic pigment, specifically, a lake pigment likely derived from either plant or insect matter, which contains minor percentages of both transition metals and alkali / alkali earth metals, with nanometer‐scale crystallites of lead carbonates and sulfates. The analyses revealed for the first time the nanoscale microstructure and stratigraphy in an ancient lake pigment. Results suggest that similarities with respect to time period and place of production may be developed among unprovenienced Faiyum mummy portraits to help localize workshops or artists, using analyses focused on lake pigments to characterize specifically metal‐based mordants.
Dual Emission of meso‐Phenyleneethynylene–BODIPY Oligomers: Synthesis, Photophysics, and Theoretical Optoelectronic Study
Authors: Flores J. Reyes , Castruita‐De León Griselda , Turlakov Gleb , Arias Eduardo , Moggio Ivana , Montemayor Sagrario M. , Torres Román , Ledezma Raquel , Ziolo Ronald F. , González‐Torres Julio 
Published: October 2020

AbstractTwo series of 2,5‐di(butoxy)phenyleneethynylenes, one halogenated (nPEC4‐X; n=2, 3, or 4) and the other boron‐dipyrromethene (BODIPY) terminated (nPEC4‐By; n=3, 4, or 5; By=BODIPY), were synthesized monodirectionally by the step‐by‐step approach and the molecular structure was corroborated by NMR spectroscopy (1H, 13C‐DEPTQ‐135, COSY, HSQC, HMBC, 11B, 19F) and MALDI‐TOF mass spectrometry. The multiplicity and J‐coupling constants of 1H, 11B, and 19F/11B NMR signals revealed, in the nPEC4‐By series, that the phenyl in the meso position of BODIPY becomes electronically part of the conjugation of the phenyleneethynylene chain, whereas BODIPY is electronically isolated. The photophysical, electrochemical, and theoretical studies confirm this finding because the properties of nPEC4‐By are comparable to those of the nPEC4‐X oligomers and BODIPY, indicating negligible electron communication between BODIPY and the nPEC4 moieties. Nevertheless, energy transfer (ET) from nPEC4 to BODIPY was rationalized by spectroscopy and theoretical calculations. Its yield decreases with the nPEC4 conjugation length, according to the increase in distance between the two chromophores, resulting in dual emission for the longest oligomer in which ET is quenched.
Evaluation of the Toxicity of Two Electron‐Deficient Half‐Sandwich Complexes against Human Lymphocytes from Healthy Individuals
Authors: Habas Khaled , Soldevila‐Barreda Joan J. , Azmanova Maria , Rafols Laia , Pitto‐Barry Anaïs , Anderson Diana , Barry Nicolas P. E. 
Published: October 2020

AbstractElectron‐deficient half‐sandwich complexes are a class of under‐studied organometallics with demonstrated potential as metallodrug candidates. This study investigates the effect of two 16‐electron organoruthenium complexes ([(p‐cym)Ru(benzene‐1,2‐dithiolato)] (1) and [(p‐cym)Ru(maleonitriledithiolate)] (2)) on the cell viability of non‐immortalised human lymphocytes from healthy individuals. The genotoxic effects of 1 and 2 in lymphocytes are also investigated by using the Comet and cytokinesis‐block micronucleus assays. Gene expression studies were carried out on a panel of genes involved in apoptosis and the DNA damage‐repair response. Results show that the two 16‐electron complexes do not have significant effect on the cell viability of human lymphocytes from healthy individuals. However, an increase in DNA damage is induced by both compounds, presumably through oxidative stress production.
50 Years European Federation for Medicinal Chemistry (EFMC) – The Ascent of Medicinal Chemistry in Europe
Authors: Differding Edmond 
Published: October 2020

AbstractA historical overview of key events that led, 50 years ago, to the foundation of the European Federation for Medicinal Chemistry (EFMC), and the impact this had on promoting and structuring medicinal chemistry as a discipline in Europe. EFMC, together with the growing number of newly established national medicinal chemistry societies or divisions, created the framework for networking and knowledge exchange. This includes organizing conferences, in particular its biennial ‘International Symposium on Medicinal Chemistry (EFMC‐ISMC)’. Several interesting trends can be identified from EFMC meetings, EFMC governing bodies, or the federation's recognition of scientific excellence, that highlight changes in the medicinal chemistry community over the last decades, related to affiliation, gender, young scientists, communication tools, and embracing scientific advances.
Decision support for men with prostate cancer: Concordance between treatment choice and tumor risk
Authors: Filson Christopher P. , Hong Fangxin , Xiong Niya , Pozzar Rachel , Halpenny Barbara , Berry Donna L. 
Published: October 2020

BackgroundDecision support tools improve decisional conflict and elicit patient preferences related to prostate cancer treatment. It was hypothesized that men using the Personal Patient Profile–Prostate (P3P) would be more likely to pursue guideline‐concordant treatment.MethodsMen from a trial assessing the P3P decision support intervention were identified. The primary exposure was allocation to P3P (vs usual care), and the outcome was appropriate treatment per guidelines (eg, low risk = active surveillance). It was assessed whether providers recommended against any treatment options (ie, restricted). A multivariable model was fit for men with low‐risk cancer that estimated the odds of the outcome of interest.ResultsThis study identified 295 men in the cohort: 113 (38%) had low‐risk disease, 119 (40%) had favorable intermediate‐risk disease, and 63 (21%) had unfavorable intermediate‐risk disease. Among low‐risk patients, more men pursued active surveillance after using P3P whether they were given unrestricted (62% vs 54% with usual care; P = .54) or restricted options (71% vs 59% with usual care; P = .34). After adjustments, only Black race (odds ratio [OR], 0.31; 95% CI, 0.11‐0.89) and restricted options (OR, 0.23; 95% CI, 0.08‐0.65) had an inverse association with the receipt of surveillance for patients with low‐risk prostate cancer. An impact associated with P3P versus usual care (OR, 0.89; 95% CI, 0.36‐2.20) was not observed.ConclusionsAmong men in a trial assessing a decision support tool, Black race and restricted treatment options were associated with less use of active surveillance for low‐risk prostate cancer. Although the P3P instrument ameliorates decisional conflict, its use was not associated with more appropriate alignment of treatment with disease risk.