bluuebunny/crossref_metadata_2025 huggingface dataset:
Factors Associated With Variation in Pediatric Systemic Lupus Erythematosus Care Delivery
Authors: Burnham Jon M. , Cecere Lynsey , Ukaigwe Joy , Knight Andrea , Peterson Rosemary , Chang Joyce C.
Published: September 2021

Objective

Patients with pediatric systemic lupus erythematosus (pSLE) and mixed connective tissue disease (MCTD) receive only a fraction of recommended care. Using published quality indicators and guidelines, we developed a 13‐item pediatric lupus care index (p‐LuCI) to quantify the proportion of recommended clinical evaluations and comorbidity prevention interventions completed and the timeliness of follow‐up. Our objective was to assess baseline index performance and identify sources of p‐LuCI variation.

Methods

We performed a cross‐sectional study in patients with pSLE or MCTD and analyzed the performance of individual p‐LuCI process metrics and calculated the overall p‐LuCI score. We identified factors associated with the p‐LuCI using multivariable linear regression with clustering by provider.

Results

For 110 patients (99 with pSLE and 11 with MCTD), the median p‐LuCI was 65.2% (interquartile range: 9.1‐92.3%). Component performance ranged from 27.3% (on‐time scheduling) to 95.4% (steroid‐sparing treatment). Patients with p‐LuCI scores above the median had higher scores across all 13 components. Higher p‐LuCI scores were independently associated with disease‐modifying antirheumatic drug use (β = 14.3 [95% confidence interval (CI), 1.5‐27.2]), nephritis (β = 10.4 [95% CI, 5.1‐15.8]), higher provider pSLE/MCTD volume (β = 3.1 [95% CI, 1.9‐4.2] per patient), assignment to rheumatology fellow trainee (β = 36.3 [95% CI, 17.3‐55.2]), and disease duration of less than 1 year (β = 12.6 [95% CI, 0.7‐24.5]). Differences by race, ethnicity, and/or insurance were not observed.

Conclusion

Using an index of recommended pSLE care metrics, we identified significant variation in performance by disease, treatment, and provider characteristics. The p‐LuCI may be useful to assess care quality at the patient, provider, and practice levels and to identify areas in need of greater standardization.
Molecular Design of Ultrabright Semiconducting Polymer Dots with High NIR‐II Fluorescence for 3D Tumor Mapping
Authors: Li Yi‐Xuan , Su Shih‐Po , Yang Chou‐Hsun , Liu Ming‐Ho , Lo Pin‐Ho , Chen Yi‐Chen , Hsu Chao‐Ping , Lee Yi‐Jang , Chiang Huihua Kenny , Chan Yang‐Hsiang
Published: September 2021

Fluorescence probes emitting in the second near‐infrared (NIR‐II, 1000–1700 nm) window with the ability for deep‐tissue imaging in mammals herald a new era in surgical methodology. However, the brightness of these NIR‐II probes is still far from satisfactory due to their low fluorescence quantum yields (QYs), preventing the observation of high‐resolution images such as whole‐organ vascular networks in real time. Described here is the molecular engineering of a series of semiconducting polymer dots (Pdots) incorporated with aggregation‐induced emission moieties to exhibit the QYs as high as 14% in the NIR‐II window. Benefiting from the ultrahigh brightness, a 1400 nm long‐pass filter is utilized to realize in vivo 3D tumor mapping in mice. To further understand how the geometrical and electron structures of the semiconducting polymers affect their optical properties, the in‐depth and thorough density‐functional theory calculations are performed to interpret the experimental results. This study lays the groundwork for further molecular design of highly bright NIR‐II Pdots.
Tuning Vertical Electron Transfer on Graphene Bilayer Electrochemical Devices
Authors: Sanches Natalia M. , Hassan Ayaz , Mattioli Isabela A. , Macedo Lucyano J. A. , Sedenho Graziela C. , Crespilho Frank N.
Published: September 2021

Pristine graphene electrodes exhibit slow vertical (off‐plane) heterogeneous electron transfer (HET) rate that limits their application in electrochemical devices. This can be minimized by generating defects in the graphene structure. However, these defects adversely affect the horizontal (in‐plane) electrical conductivity characteristic to graphene. Here, the fabrication of graphene bilayer devices with modulated vertical HET is reported. Strategically, the upper sheet is used as a sacrificial layer for the introduction of extrinsic defects via electrochemical oxidation while preserving the structure of the graphene underlying layer. For [Fe(CN)6]4−/[Fe(CN)6]3− vertical HET in solution‐phase, oxidized electrodes present a very low charge transfer resistance. For vertical HET in surface adsorbed ferrocene on oxidized electrodes, the vertical HET rate constant is about five times higher than on pristine electrodes. Based on data from scattering‐type scanning near‐field optical microscopy (s‐SNOM) and Raman spectroscopy, the improvement on the electrochemical properties is attributed to the defects that are incorporated in the upper layer graphene lattice. This fundamental study on the atomic behavior of defects and stacking layers of graphene provides a new strategic design of graphene‐based devices with superior electrochemical performance.
Morphological characterization of the foliar surface in glyphosate‐resistant tall windmill grass
Authors: Placido H. F. , Santos R. F. , Oliveira Júnior R. S. , Marco L. R. , Silva A. F. M. , Barroso A. A. M. , Albrecht A. J. P. , Victoria Filho R.
Published: September 2021

Even though glyphosate resistance in tall windmill grass (Chloris elata Desv.) was initially reported in 2014, the resistance mechanisms have not yet been completely elucidated. Previous research found evidence of a non‐target site mechanism limiting the herbicide from reaching its enzyme target. We investigated the foliar morphology of tall windmill grass biotypes at different leaf developmental stages and correlated these results with glyphosate‐resistance levels. The biotypes were sprayed with glyphosate and their foliar anatomy was characterized at the four‐ to six‐leaf stages using scanning electronic microscopy. Samples were analyzed for stomata and trichome density and stomatal index was calculated. The resistant tall windmill grass biotype showed lower stomatal density at the four‐leaf stage and greater trichome density at the four‐ and six‐leaf stages, compared to the susceptible biotype, which might contribute to less herbicide uptake. Both biotypes had wax crystal formations surrounding the stomatal pore in plants at the six‐leaf stage, which could also contribute to the lower glyphosate susceptibility in older plants.
HybridPDE‐kMCmodeling approach to simulate multivalent lectin‐glycan binding process
Authors: Lee Dongheon , Green Aaron , Wu Hung‐Jen , Kwon Joseph Sang‐Il
Published: September 2021

Glycans are the major components of the cellular membranes and mediate many cellular processes via their interactions with lectins. A kinetic Monte Carlo (kMC) model was proposed previously to incorporate the key features of glycan‐lectin interactions such as multivalency and glycan diffusion, and its accuracy has been validated by experiments. However, computational cost of the kMC model is its major bottleneck. In this study, a hybrid model combining a partial differential equation (PDE) with the kMC model is proposed to greatly reduce the computational cost while preserving the accuracy. Specifically, glycan diffusion is simulated by the PDE for improving computational efficiency since the glycan diffusion execution through the kMC is computationally expensive. The hybrid PDE‐kMC model is employed to simulate the binding dynamics between cholera toxin subunit B and gangliosides on cellular membranes. The accuracy and efficiency of the proposed model was demonstrated by comparing with the sole kMC model.
Heteroleptic Palladium(II) Complexes of Thiazolinyl‐picolinamide Derived N∩N∩N Pincer Ligand: An Efficient Catalyst for Acylative Suzuki Coupling Reactions
Authors: Sudharsan Murugesan , Nethaji Munirathinam , Bhuvanesh Nattamai S. , Suresh Devarajan
Published: September 2021

Synthesis, reactivity, characterization, and catalytic activities of a series of palladium(II) complexes containing the thiazolinyl‐picolinamide derived pincer ligand is reported. Treatment of 2‐aminobenzonitrile with cysteamine and subsequent treatment with 2‐picolinic acid afforded the thiazolinyl‐picolinamide derived tridentate pincer ligand N∩N∩N (2). Treatment of 2 either with (COD)PdCl2 or PdCl2 in 1 : 1 ratio afforded the palladium(II) complex [(κ3‐N∩N∩N)PdCl] (3). A reaction between Pd(OAc)2 and 2 in equimolar ratio in dichloromethane gave [(κ3‐N∩N∩N)Pd(η1‐OAc)] (4) which on further treatment with triflic acid in acetonitrile produced the [(κ3‐N∩N∩N)Pd(N≡C−CH3)]OTf (5). The complex 5 was further treated with auxiliary ligands to produce the cationic heteroleptic palladium complexes, [(κ3‐N∩N∩N)Pd(NC5H5)]OTf (6), [(κ3‐N∩N∩N)Pd(NC5H4CN)]OTf (7), and [(κ3‐N∩N∩N)Pd(NC5H4NMe2)]OTf (8), respectively. The newly synthesized compounds were characterized by 1H and 13C{1H} NMR spectroscopic techniques and the molecular structures of 2–4, 6 and 8 were established. The catalytic activity of palladium(II) complexes (3–8) were evaluated for the acylative Suzuki coupling reaction between aryl carboxylic acids and arylboronic acids to yield unsymmetrically substituted biaryl ketones. The effect of reaction conditions viz., solvent, base, temperature, catalyst loading were evaluated, and complex 4 was found to be an excellent catalyst with a maximum TOF of 19.8 min−1.
Cascade Nucleophilic Addition/cyclization/C−N Coupling of o‐Iodo‐phenyl Isothiocyanates with Propargylamines: Access to Benzimidazo[2,1‐b]thiazole Derivatives
Authors: Zhong Xianqiang , He Feng , Ran Qiuye , Li Wenjing , Xiong Huilan , Zhou Wei
Published: September 2021

A highly efficient and mild sequential nucleophilic addition/ cyclization/copper catalyzed C−N coupling reaction of o‐iodophenyl isothiocyanates with propargylamines has been realized, which delivers a variety of benzimidazo[2,1‐b]thiazole derivatives in good yields. Moreover, this protocol could be performed at gram scale and applied to the concise synthesis of tilomisole.
Atomically Dispersed s‐Block Magnesium Sites for Electroreduction of CO2 to CO
Authors: Wang Qiyou , Liu Kang , Fu Junwei , Cai Chao , Li Huangjingwei , Long Yan , Chen Shanyong , Liu Bao , Li Hongmei , Li Wenzhang , Qiu Xiaoqing , Zhang Ning , Hu Junhua , Pan Hao , Liu Min
Published: September 2021

Atomically dispersed transition metal sites have been extensively studied for CO2 electroreduction reaction (CO2RR) to CO due to their robust CO2 activation ability. However, the strong hybridization between directionally localized d orbits and CO vastly limits CO desorption and thus the activities of atomically dispersed transition metal sites. In contrast, s‐block metal sites possess nondirectionally delocalized 3s orbits and hence weak CO adsorption ability, providing a promising way to solve the suffered CO desorption issue. Herein, we constructed atomically dispersed magnesium atoms embedded in graphitic carbon nitride (Mg‐C3N4) through a facile heat treatment for CO2RR. Theoretical calculations show that the CO desorption on Mg sites is easier than that on Fe and Co sites. This theoretical prediction is demonstrated by experimental CO temperature program desorption and in situ attenuated total reflection infrared spectroscopy. As a result, Mg‐C3N4 exhibits a high turnover frequency of ≈18 000 per hour in H‐cell and a large current density of −300 mA cm−2 in flow cell, under a high CO Faradaic efficiency ≥90 % in KHCO3 electrolyte. This work sheds a new light on s‐block metal sites for efficient CO2RR to CO.
In‐Situ Templating Growth of Homeostatic GeP Nano‐Bar Corals with Fast Electron‐Ion Transportation Pathways for High Performance Li‐ion Batteries
Authors: Zeng Tianbiao , Liu Xingang , Kang Wenbin , He Hanna , Zhang Jihai , Li Xiaolong , Zhang Chuhong
Published: September 2021

We propose an in situ template method to directionally induce the construction of germanium phosphide nanobar (GeP‐nb) corals with an adjustable aspect ratio. The GeP nanobars grown onto conductive matrix with high aspect ratio expose more quickest electron‐ion transportation facets for fast reaction dynamics. The customized GeP‐nb electrode delivers a self‐healable homeostatic behavior by reversibly stabilizing GeP crystalline structure through multi‐phase reactions to maintain structural integrity and cycling stability (850 mAh g−1 at 1 A g−1 after 500 cycles). As a result, the GeP‐nb presents the highest Li+ diffusion coefficient (6.21×10−11 cm2 s−1) among all the Ge‐based anode materials studied so far, rendering an excellent rate performance (620 mAh g−1 at 5 A g−1) as a lithium‐ion battery (LIB) anode.
In Vivo Self‐Assembly Induced Cell Membrane Phase Separation for Improved Peptide Drug Internalization
Authors: Guo Ruo‐Chen , Zhang Xue‐Hao , Fan Peng‐Sheng , Song Ben‐Li , Li Zhi‐Xiang , Duan Zhong‐Yu , Qiao Zeng‐Ying , Wang Hao
Published: September 2021

Therapeutic peptides have been widely concerned, but their efficacy is limited by the inability to penetrate cell membranes, which is a key bottleneck in peptide drugs delivery. Herein, an in vivo self‐assembly strategy is developed to induce phase separation of cell membrane that improves the peptide drugs internalization. A phosphopeptide KYp is synthesized, containing an anticancer peptide [KLAKLAK]2 (K) and a responsive moiety phosphorylated Y (Yp). After interacting with alkaline phosphatase (ALP), KYp can be dephosphorylated and self‐assembles in situ, which induces the aggregation of ALP and the protein‐lipid phase separation on cell membrane. Consequently, KYp internalization is 2‐fold enhanced compared to non‐responsive peptide, and IC50 value of KYp is approximately 5 times lower than that of free peptide. Therefore, the in vivo self‐assembly induced phase separation on cell membrane promises a new strategy to improve the drug delivery efficacy in cancer therapy.
Synthesis and application of amine‐sulfone‐rich mesoporous organic polymer for the ultrafast removal of both cationic and anionic organic pollutants from industrial wastewaters
Authors: Zargoosh Kiomars , Naghshineh Homeira , Soltani Roozbeh , Dinari Mohammad
Published: September 2021

Water pollution is becoming an up‐rising threat to the environment and human being in recent years and turning to a major global challenge. The wastewaters released by the textile and dyestuff industries are one of the major sources of contamination. The aim of this work is preparation of stable, reusable, and fast adsorbent for complete removal of both cationic and anionic pollutants from industrial wastewaters. To obtain these goals, an amine‐sulfone‐rich mesoporous organic polymer (Daps‐POP) was synthesized, structurally characterized and applied for removing of methylene blue (MB) and direct blue 108 (DB‐108) as cationic and anionic model dye pollutants, respectively. The affecting variables on the adsorption process were optimized and the possible adsorbate‐adsorbent interactions were identified. The synthesized Daps‐POP was applied to industrial wastewaters and presents complete removal of model dye pollutants proving the idea of using POPs in industrial wastewater treatments. The equilibrium adsorption capacity (qe) found to be 48.1 mg.g−1 and 25.64 mg.g−1 for MB and DB‐108, respectively. The adsorption takes place in only 5 min for both dyes. Moreover, the reusability of the Daps‐POP was successful during three consecutive runs corroborating its promising application in industrial water treatment.
Ontogenetic variation in human nasal morphology
Authors: Butaric Lauren N. , Nicholas Christina L. , Kravchuk Katherine , Maddux Scott D.
Published: September 2021

Internal nasal cavity morphology has long been thought to reflect respiratory pressures related to heating and humidifying inspired air. Yet, despite the widely recognized importance of ontogeny in understanding climatic and thermoregulatory adaptations, most research on nasal variation in modern and fossil humans focuses on static adult morphology. This study utilizes cross‐sectional CT data of three morphologically distinct samples (African, European, Arctic) spanning from infancy to adulthood (total n = 321). Eighteen landmarks capturing external and internal regions of the face and nose were subjected to generalized Procrustes and form‐space principal component analyses (separately conducted on global and individual samples) to ascertain when adult‐specific nasal morphology emerges during ontogeny. Across the global sample, PC1 (67.18% of the variation) tracks age‐related size changes regardless of ancestry, while PC2 (6.86%) differentiates between the ancestral groups irrespective of age. Growth curves tracking morphological changes by age‐in‐years indicate comparable growth trajectories across all three samples, with the majority of nasal size and shape established early in ontogeny (<5 years of age). Sex‐based trends are also evident, with females exhibiting a more truncated growth period than males, particularly for nasal height dimensions. Differences are also evident between the anterior and posterior nose, with the height and breadth dimensions of the anterior nasal aperture and nasal cavity showing differential ontogenetic patterns compared to the choanae. Cumulatively, these results suggest that multiple selective pressures influence human nasal morphology through ontogenetic processes, including metabolic demands for sufficient oxygen intake and climatic demands for adequate intranasal air conditioning.
Early adversity and positive parenting: Association with cognitive outcomes in children with autism spectrum disorder
Authors: Kuenzel Elizabeth , Seguin Diane , Nicolson Robert , Duerden Emma G.
Published: September 2021

Autism spectrum disorder (ASD) is a neurodevelopmental disorder characterized by impairments in social communication and repetitive behaviors. Children with ASD are statistically more likely to experience early adversity; however, little is known about the types of early adversity that place these children at risk, the role of parenting as a protective factor, and how this early life stress impacts cognitive outcomes. We assessed early adversity in 302 children (ASD = 98) aged 6–16 years old, using parent‐based report. To identify protective factors, we assessed parenting styles using parent surveys. Executive functions were assessed in the children using the WISC‐V. Children with ASD had an increased incidence of familial stressors compared to the typically developing (TD) group. Positive parenting was associated with a significant decrease in the incidence of familial adverse events for both children with ASD and TD children. Examining the relationship between adversity and cognitive outcomes, in young children (6–11 years) with ASD, environmental stressors were associated with cognitive impairments. Findings suggest children with ASD may be at higher risk for familial adversity than their TD peers. However, all children benefit from positive parenting styles, which may mitigate the adverse effects of family‐based early life stress.

Lay Summary

Some key features of Autism Spectrum Disorder (ASD) include difficulties with communication and social impairments. This means that children with ASD may be more likely to experience early adversity (stressful social interactions which take place during childhood) than children without ASD. Research in typically developing (TD) children has shown that experiencing more stressful events in childhood can cause changes in the brain, which can potentially impact the child's memory, reasoning, and decision‐making skills later in life. However, there is evidence to suggest that having a nurturing relationship with a parent can offset some of the negative impacts of childhood adversity. In our study, we found that children with ASD are more likely to experience family‐related stress compared to TD children. Having a positive relationship with a parent, however, was linked to experiencing this type of stress less often for all children, regardless of whether they were diagnosed with ASD. We also found that stressors related to environmental factors like financial instability were associated with lower cognitive abilities in children with ASD under 12 years of age. Understanding how these factors interact and differ in children with ASD can help to build stronger families and help children with ASD to thrive throughout their development.
Synthesis of lanthanide‐doped strontium aluminate nanoparticles encapsulated in polyacrylonitrile nanofibres: photoluminescence properties for anticounterfeiting applications
Authors: El‐Newehy Mohamed H. , Kim Hak Yong , Khattab Tawfik A. , Moydeen A. Meera , El‐Naggar Mehrez E.
Published: September 2021

Photochromism has been applied as an interesting technique in order to improve the anticounterfeiting of commercial commodities. To build up a mechanically reliable anticounterfeiting nanocomposite, it has been vital to enhance the engineering process of the anticounterfeiting material. In the current study, we developed mechanically reliable and highly photoluminescent lanthanide‐doped strontium aluminate nanoparticles (LSAN)/polyacrylonitrile (PAN) hybrid nanofibres successfully fabricated using an electrospinning technique for anticounterfeiting applications. The produced nanocomposite films exhibited ultraviolet‐induced photochromic anticounterfeiting properties. To guarantee the transparency of the LSAN‐PAN film, LSAN must be immobilized onto the nanoparticle size to allow better dispersion without aggregation in the polyacrylonitrile matrix. The LSAN‐PAN nanofibrous film demonstrated absorbance intensity that exhibited at 354 nm and associated with an emission intensity at 424 nm. The produced LSAN‐PAN films demonstrated an enhanced hydrophobicity when increasing the ratio of LSAN, without adversely influencing their native appearance and mechanical performance. Upon excitation with ultraviolet light, the translucent nanofibrous substrates exhibited fast and reversible photochromic activity to greenish‐yellow without exhaustion. The nanofibrous films exhibited stretchability, transparency, flexibility, and ultraviolet light‐induced photochromism at low cost. The current strategy can be considered as an efficient technique towards the development of various anticounterfeiting materials for a better market with economic and social values.
Maintenance treatment with rucaparib for recurrent ovarian carcinoma in ARIEL3, a randomized phase 3 trial: The effects of best response to last platinum‐based regimen and disease at baseline on efficacy and safety
Authors: Oaknin Ana , Oza Amit M. , Lorusso Domenica , Aghajanian Carol , Dean Andrew , Colombo Nicoletta , Weberpals Johanne I. , Clamp Andrew R. , Scambia Giovanni , Leary Alexandra , Holloway Robert W. , Amenedo Gancedo Margarita , Fong Peter C. , Goh Jeffrey C. , O’Malley David M. , Armstrong Deborah K. , Banerjee Susana , García‐Donas Jesus , Swisher Elizabeth M. , Cameron Terri , Maloney Lara , Goble Sandra , Ledermann Jonathan A. , Coleman Robert L.
Published: September 2021

Background

The efficacy and safety of rucaparib maintenance treatment in ARIEL3 were evaluated in subgroups based on best response to most recent platinum‐based chemotherapy and baseline disease.

Methods

Patients were randomized 2:1 to receive either oral rucaparib at a dosage of 600 mg twice daily or placebo. Investigator‐assessed PFS was assessed in prespecified, nested cohorts: BRCA‐mutated, homologous recombination deficient (HRD; BRCA mutated or wild‐type BRCA/high loss of heterozygosity), and the intent‐to‐treat (ITT) population.

Results

Median PFS for patients in the ITT population with a complete response to most recent platinum‐based chemotherapy was 11.1 months in the rucaparib arm (126 patients) versus 5.6 months in the placebo arm (64 patients) (HR, 0.33 [95% CI, 0.23–0.48]), and in patients with a partial response (249 vs. 125), it was 9.0 versus 5.3 months (HR, 0.38 [0.30–0.49]). In subgroups of the ITT population based on baseline disease, median PFS was 8.2 versus 5.3 months (HR, 0.40 [0.28–0.57]) in patients with measurable disease (141 rucaparib vs. 66 placebo), 10.4 versus 4.5 months (HR, 0.31 [0.20–0.48]) in those with nonmeasurable but evaluable disease (104 vs. 56), and 14.1 versus 7.3 months (HR, 0.35 [0.24–0.51]) in those with no residual disease (130 vs. 67). Across subgroups, significantly longer median PFS was observed with rucaparib versus placebo in the BRCA‐mutated and HRD cohorts. Objective responses were reported in patients with measurable disease and in patients with nonmeasurable but evaluable baseline disease. Safety was consistent across subgroups.

Conclusion

Rucaparib maintenance treatment provided clinically meaningful efficacy benefits across subgroups based on response to last platinum‐based chemotherapy or baseline disease.
Elective percutaneous coronary intervention performed during contrast‐induced hypotension
Authors: Soomro Armaghan Y. , Almaddah Nureddin , Lendel Vasili , Agarwal Shiv Kumar , Uretsky Barry F.
Published: September 2021

Objectives

To demonstrate the feasibility and safety of performing elective percutaneous coronary intervention (PCI) during contrast reaction producing severe hypotension.

Background

The development of profound hypotension due to a contrast reaction requires emergency treatment and usually signals procedure termination.

Methods and Results

We report successful completion of planned PCI with blood pressure support with vasopressors during contrast‐induced hypotension in nine procedures in three patients with previously known contrast reaction causing hypotension.

Conclusions

This case series provides support for the feasibility and safety of performing successful planned PCI under blood pressure support in patients with contrast reaction causing severe hypotension. A management approach for considering intervention in the setting of contrast‐induced hypotension is provided.
Cartilage tympanoplasty for recurrent cholesteatoma using a single sliced cartilage graft: Our experience in 14 ears
Authors: Komori Masahiro , Kobayashi Taisuke , Hyodo Jun , Hyodo Masamitsu
Published: September 2021

Our procedure may provide a useful alternative in cases where previous surgeries have failed to eradicate the cholesteatoma.
Intra‐articular hip neurofibromas in von Recklinghausen's disease
Authors: Lassoued Ferjani Hanene , Moalla Myriam , Maatallah Kaouther , Ben Nessib Dorra , Triki Wafa , Kaffel Dhia , Hamdi Wafa
Published: September 2021

Neurofibromatosis is a genetic disorder with osteo‐articular manifestations. The intra‐articular location of neurofibroma is scarce.
Subcutaneous emphysema of the extremities: Be wary of necrotizing fasciitis, but also consider occult rupture or perforation
Authors: Tosi Maurizio , Al‐Awa Alexandre , Raeymaeckers Steven , De Mey Johan
Published: September 2021

Not all causes of subcutaneous emphysema are attributable to necrotizing fasciitis. Consider other causes of subcutaneous emphysema in the differential diagnosis.
Treatment of impacted canines with aligners: An alternative and viable option
Authors: Mampieri Gianluca , Castroflorio Tommaso , Conigliaro Andrea , Giancotti Aldo
Published: September 2021

To recover impacted canines without esthetic issues, the aligners can be a resolutive tool allowing by pontics the camouflage of absent canines during orthodontic treatment. Knowledge of biomechanics, correct staging of dental movements, and surgery planification are strategic to achieve a good result.
Coexisting primary tumors from esophageal cancer and myelodysplastic syndromes: A case report
Authors: Imamura Hiroki , Tamura Shigeyuki , Hattori Hideki , Kidogami Shinya , Mokutani Yukako , Kishimoto Tomoya , Hashimoto Yasuji , Hirose Hajime , Yoshioka Shinichi , Kuwayama Maki , Endo Shunji , Sasaki Yo
Published: September 2021

This is the first report of the double primary cancer of esophageal cancer (EC) and myelodysplastic syndromes (MDS) treated without esophagectomy. Previously reported cases of the double cancer mostly describe secondary MDS arising after treatment for EC. The double primary cancer was manageable with close follow‐ups for possible recurrence.
Squamous cell carcinoma arising in a mature cystic teratoma of the ovary
Authors: Limaiem Faten , Saffar Khalil , Halouani Ahmed
Published: September 2021

Ovarian teratomas with an extensive solid component in patients aged more than 40 years should raise the suspicion of malignancy. Such specimens should be thoroughly sampled, and the patient must be followed up for a long period.
Exposure History and its Effect Towards Stabilizing Li Exchange Across Disordered Rock Salt Interfaces
Authors: Satish Rohit , Wichmann Lennart , Crafton Matthew J. , Giovine Raynald , Li Linze , Ahn Juhyeon , Yue Yuan , Tong Wei , Chen Guoying , Wang Chongmin , Clement Raphäele J. , Kostecki Robert
Published: September 2021

The application of lithium rich disordered rock salts (DRX) as cathode materials has greatly expanded the materials space for high energy density cathodes. These materials are able to consistently achieve capacities higher thanviaa complex percolation based intercalation mechanism. Most current DRX materials face significant capacity fade when cycled over an extended period. One of the factors responsible for this could be deleterious side effect of interface reactions between the electrode and electrolyte at high voltage. We aim to focus on one aspect of this interaction, i.e the effect of exposure to electrolyte on the surface and its effect on the electrochemical properties of(LMNOF) powder. LMNOF was systematically treated in an electrolyte solution for varying periods of time at an elevated temperature. Treated samples exhibit surface layer modification (removal of F rich surface layer), leading to a 10 % improvement in the capacity retention behavior of LMNOF. Surface and bulk based measurements indicate an increase in disorder and gradual removal of F and Li. All of these processes mimic an aging process similar to cycling. Thisa prioriformed interface allows for increased stability with respect to retention of capacity and oxygen loss.
Anodic Oxidation of Iodobenzene and Iodobenzoic Acids in Acetic Acid Environment – Electrochemical Investigation and Density Functional Theory Study
Authors: Bystron Tomas , Devadas Balamurugan , Bouzek Karel , Svoboda Jan , Kolarikova Viola , Kvicala Jaroslav
Published: September 2021

Kinetic and mechanistic aspects of an anodic oxidation of iodobenzene and its selected derivatives leading to the corresponding iodosyl compounds, were investigated in anhydrous acidic acetic acid environment using boron‐doped diamond electrode. The first electron removal leading to the formation of radical cation was identified as the rate determining step of the process. Oxidation potential values of the investigated compounds were rationalised by their solution phase ionisation energies (in conformation of the radical cations as products of the first electron removal), calculated by advanced DFT methods. Unexpectedly low oxidation potential of 2‐iodobenzoic acid and its functional derivatives compared to iodobenzene, 3‐iodo and 4‐iodobenzoic acids was explained by decreased electron density at iodine atom leading to planar 2‐iodobenzoic acid radical cation. This is connected with reordering of its frontier molecular orbitals compared to non‐planar neutral molecule.
Helical Oligophenylene Linked with [2.2]Paracyclophane: Stereogenic π‐Conjugated Dye for Highly Emissive Chiroptical Properties
Authors: Hasegawa Masashi , Ishida Yuki , Sasaki Hiroaki , Ishioka Sumire , Usui Kazuteru , Hara Nobuyuki , Kitahara Maho , Imai Yoshitane , Mazaki Yasuhiro
Published: September 2021

A stereogenic π‐system based on dimer (2) and trimer (3) of [2.2]paracyclophane (PC) and biphenyl was prepared and its structural, photophysical, and chiroptical properties were investigated. X‐ray analysis revealed that the quaterphenyl moieties in 2 adopt a double helical structure anchoring [2.2]PC from both sides. Furthermore, 3 forms a isosceles triangle structure with a large chiral cavity. A homodesmotic reaction using DFT calculations revealed that 2 has a larger strain energy than 3 owing to its highly twisted phenylene linkers. Electronic and circular dichroic (CD) spectra were recorded in CH2Cl2 solution. The spectra of both 2 and 3 are similar, and their longest absorption band accompanying a remarkable Cotton effect is attributed to the transition from HOMO to LUMO, which is delocalized to the quaterphenyl moiety. These compounds exhibit fairly high fluorescence quantum yields (ϕ=0.70–0.83) and moderate dissymmetry factor (|gCPL|=1.6×10−3) in circularly polarized luminescence (CPL).
Switchable Chemoselectivity of Reactive Intermediates Formation and Their Direct Use in A Flow Microreactor
Authors: Ashikari Yosuke , Tamaki Takashi , Kawaguchi Tomoko , Furusawa Mai , Yonekura Yuya , Ishikawa Susumu , Takahashi Yusuke , Aizawa Yoko , Nagaki Aiichiro
Published: September 2021

A chemoselectivity switchable microflow reaction was developed to generate reactive and unstable intermediates. The switchable chemoselectivity of this reaction enables a selection for one of two different intermediates, an aryllithium or a benzyl lithium, at will from the same starting material. Starting from bromo‐substituted styrenes, the aryllithium intermediates were converted to the substituted styrenes, whereas the benzyl lithium intermediates were engaged in an anionic polymerization. These chemoselectivity‐switchable reactions can be integrated to produce polymers that cannot be formed during typical polymerization reactions.
Controlled Synthesis of Oligomers Containing Main‐Chain B(sp2)‐B(sp2) Bonds
Authors: Schorr Fabian , Schopper Nils , Riensch Nicolas , Fantuzzi Felipe , Neder Marco , Dewhurst Rian D. , Thiess Torsten , Brückner Tobias , Hammond Kai , Helten Holger , Finze Maik , Braunschweig Holger
Published: September 2021

A number of novel alkynyl‐functionalized diarylbis(dimethylamino)diboranes(4) are prepared by salt metathesis, and the appended alkynyl groups are subjected to hydroboration. Their reactions with monohydroboranes lead to discrete boryl‐appended diborane(4) species, while dihydroboranes induce their catenation to oligomeric species, the first known examples of well‐characterized macromolecular species with B−B bonds. The oligomeric species were found to comprise up to ten repeat units and are soluble in common organic solvents. Some of the oligomeric species have good air stability and all were characterized by NMR and vibrational spectroscopy and size‐exclusion chromatography techniques.
SPONGE: A GPU‐Accelerated Molecular Dynamics Package with Enhanced Sampling and AI‐Driven Algorithms
Authors: Huang Yu‐Peng , Xia Yijie , Yang Lijiang , Wei Jiachen , Yang Yi Isaac , Gao Yi Qin
Published: September 2021

Comprehensive Summary

SPONGE (Simulation Package tOward Next GEneration molecular modeling) is a software package for molecular dynamics (MD) simulation of solution and surface molecular systems. In this version of SPONGE, the all‐ atom potential energy functions used in AMBER MD packages are used by default and other all‐atom/coarse‐ grained potential energy functions are also supported. SPONGE is designed to extend the timescale being approached in MD simulations by utilizing the latest CUDA‐ enabled graphical processing units (GPU) and adopting highly efficient enhanced sampling algorithms, such as integrated tempering, selective integrated tempering and enhanced sampling of reactive trajectories. It is highly modular and new algorithms and functions can be incorporated con veniently. Particularly, a specialized Python plugin can be easily used to perform the machine learning MD simulation with MindSpore, TensorFlow, PyTorch or other popular machine learning frameworks. Furthermore, a plugin of Finite‐Element Method (FEM) is also available to handle metallic surface systems. All these advanced features increase the power of SPONGE for modeling and simulation of complex chemical and biological systems.

What is the most favorite and original chemistry developed in your research group?

Our research centers at developing methods and theories to unravel molecular mechanisms of chemical and biological systems. By establishing theoretical models, developing enhanced sampling methods combined with machine learning techniques, we are able to conduct comprehensive thermodynamic and dynamic analyses for these complex systems.

How do you get into this specific field? Could you please share some experiences with our readers?

I got into theoretical chemistry as a PhD student. My PhD adviser Prof. Rudolph A. Marcus led me into this field and inspired me by his love of science. Enjoy life, always learn new things and be independent in

thinking are something I learnt from my advisers (Professors Dalin Yang, Qihe Zhu, Rudy Marcus, and Martin Karplus) and would love to pass to my students.

How do you supervise your students?

We learn from each other.

What is the most important personality for scientific research?

Curiosity, passion, and persistence have been of great value to my career.

What are your hobbies? What's your favorite book(s)?

Reading, Ping‐Pong, and jogging. I always enjoy reading history.

Who influences you mostly in your life?

Too many, family, academic advisors, friends, students, and colleagues.
Stimuli‐Responsive Polycycles Based on Hetero‐Buckybowl Trithiasumanene
Authors: Wang Wenbo , Feng Lijun , Hua Xinqiang , Yuan Chengshan , Shao Xiangfeng
Published: September 2021

Main observation and conclusion

Stimuli‐responsive molecules are highly desirable in different scenario such as smart materials, bio‐imaging, and environment monitoring. Herein, a series of hetero polycycles which show optical response toward chemical stimuli are synthesized from trithiasumanene (TTS). The TTS is transformed into ortho‐quinone form, which then undergoes three‐component Debus‐Radziszewski reaction with aldehydes and ammonia to give oxazole‐fused TTS (2—6). The thiophene rings on 3—5 are selectively oxidized to thiophene‐S,S‐dioxides, affording 3‐3O2—5‐3O2. It is found that the electronic structures of these compounds are governed by the substituents on oxazole moiety and oxidation state of thiophene ring. Moreover, these hetero polycycles exhibit optical response toward different chemical stimuli. Particularly, compounds 6 and 3‐3O2 can serve as fluorescence detectors for harmful chemicals sulfide ions (S2–/HS–) and aniline, respectively. This work indicates that TTS is a promising precursor for the creation of responsive materials.
Comparative metabolomics analysis of bronchial epithelium during barrier establishment after allergen exposure
Authors: López‐Rodríguez Juan Carlos , Rodríguez‐Coira Juan , Benedé Sara , Barbas Coral , Barber Domingo , Villalba María Teresa , Escribese María Marta , Villaseñor Alma , Batanero Eva
Published: September 2021

Background

Several studies have shown a correlation between an altered metabolome and respiratory allergies. The epithelial barrier hypothesis proposes that an epithelial barrier dysfunction can result in allergic diseases development. Der p 1 allergen from house dust mite is a renowned epithelial barrier disruptor and allergy initiator due to its cysteine‐protease activity. Here, we compared the metabolic profile of the bronchial epithelium exposed or not to Der p 1 during barrier establishment to understand its active role in allergy development.

Methods

Calu‐3 cells were cultivated in air‐liquid interface cultures and exposed to either Der p 1 or Ole e 1 allergens during barrier establishment. The comparative metabolomics analysis of apical and basolateral media were performed using liquid chromatography and capillary electrophoresis both coupled to mass spectrometry.

Results

We showed that epithelial barrier disruption by Der p 1 was associated with a specific metabolic profile, which was highly dependent on the state of the epithelium at the time of contact. Moreover, an apical‐basolateral distribution of the metabolites was also observed, indicating a compartmentalization of the response with differential metabolic patterns. A number of metabolites were changed by Der p 1, mainly related to amino acids metabolism, such as L‐arginine, L‐kynurenine and L‐methionine.

Conclusion

This work is the first report on the metabolic response in human bronchial epithelial cells associated with cysteine‐protease Der p 1 activity, which could contribute to allergy development. Moreover, it supports a reformulated epithelial barrier hypothesis that might help to explain allergies and their increasing prevalence.
Mental health screening and diagnosis in cancer patients: Impact on mortality and suggestion of racial bias
Authors: Benton John Z. , Bergerot Cristiane D. , Woodruff Phillip , Williams Stephen B. , Wallis Christopher J. D. , Klaassen Zachary
Published: September 2021

There may be a racial bias in the mental health diagnosis of cancer patients at large, urban cancer centers. Additionally, there may be a temporal relationship of mental health diagnosis and decreased survival.
TSS: A two‐party secure server‐aid chunking algorithm
Authors: Tian Wenlong , Li Ruixuan , Xu Zhiyong
Published: September 2021

Chunking is one of the most important processes in a secure deduplication system. It determines the deduplication ratio, metadata size, and the encryption key number. Existing chunking algorithms can be categorized as client‐side chunking algorithm and the server‐aid chunking algorithm. Although the former one can directly be applied into the secure deduplication, it ignores the management overhead caused by the metadata size and encryption key number. Thus, the conventional server‐aid chunking algorithm is proposed. However, it is not secure because the interaction between the client and the server is based on the plaintext. Thus, we propose a two‐party secure server‐aid chunking algorithm, TSS. It supports the secure server‐aid interaction and reduces the metadata size and the encryption key number in the secure deduplication with a comparable deduplication ratio. The theoretical proof and experimental results show that our method outperforms the state‐of‐the‐art chunking algorithm, elastic chunking algorithm.
Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange
Authors: Lin Kailai , TomHon Patrick , Lehmkuhl Sören , Laasner Raul , Theis Thomas , Blum Volker
Published: September 2021

An in‐depth theoretical analysis of key chemical equilibria in Signal Amplification by Reversible Exchange (SABRE) is provided, employing density functional theory calculations to characterize the likely reaction network. For all reactions in the network, the potential energy surface is probed to identify minimum energy pathways. Energy barriers and transition states are calculated, and harmonic transition state theory is applied to calculate exchange rates that approximate experimental values. The reaction network energy surface can be modulated by chemical potentials that account for the dependence on concentration, temperature, and partial pressure of molecular constituents (hydrogen, methanol, pyridine) supplied to the experiment under equilibrium conditions. We show that, under typical experimental conditions, the Gibbs free energies of the two key states involved in pyridine‐hydrogen exchange at the common Ir‐IMes catalyst system in methanol are essentially the same, i. e., nearly optimal for SABRE. We also show that a methanol‐containing intermediate is plausible as a transient species in the process.
Unraveling the Bonding Nature Along the Photochemically Activated Paterno‐Büchi Reaction Mechanism
Authors: Guerra Cristian , Ayarde‐Henríquez Leandro , Duque‐Noreña Mario , Chamorro Eduardo
Published: September 2021

The photochemically activated Paterno‐Büchi reaction mechanism following the singlet excited‐state reaction path was analyzed based on a bonding evolution framework. The electronic rearrangements, which describe the mechanism of oxetane formation via carbon‐oxygen attack (C−O), comprises of the electronic activation of formaldehyde and accumulation of pairing density on the O once the reaction system is approaching the conical intersection point. Our theoretical evidence based on the ELF topology shows that the C−O bond is formed in the ground‐state surface (via C−O attack) returning from the S1 surface accompanied by 1,4‐singlet diradical formation. Subsequently, the reaction center is fully activated near the transition state (TS), and the ring‐closure (yielding oxetane) involves the C−C bond formation after the TS. For the carbon‐carbon attack (C−C), both reactants (formaldehyde and ethylene) are activated, leading to C−C bond formation in the S1 excited state before reaching the conical intersection region. Finally, the C−O formation occurs in the ground‐state surface, resulting from the pair density flowing primarily from the C to O atom.
Replication of Oncology Randomized Trial Results using Swedish Registry Real World‐Data: A Feasibility Study
Authors: Jemielita Thomas , Widman Linnea , Fox Claire , Salomonsson Stina , Liaw Kai‐Li , Pettersson Andreas
Published: September 2021

Nationwide healthcare registries are potential important real‐world data (RWD) sources for assessing drug effectiveness in oncology. However, it is unclear whether registry‐derived RWD are suitable for clinical development. In this study, we replicate results from the comparator arm of two previously published oncology randomized controlled trials (RCTs) using RWD from Swedish nationwide healthcare registries. For replication 1, the RCT included 553 patients and the RWD included 283 patients treated with sorafenib for advanced hepatocellular cancer. The median overall survival (OS) was 11.2 (95% confidence interval (CI): 10.1–13.2) months in the RCT and 8.2 (95% CI: 7.0–9.9) months in the RWD, unadjusted hazard ratio (HR) 0.75 (95% CI: 0.63–0.88). For time‐to‐treatment discontinuation (TTD), the HR was 1.00 (95% CI: 0.87–1.16). For replication 2, the RCT included 154 patients and the RWD included 704 patients treated with melphalan, prednisone, and thalidomide for untreated multiple myeloma. The median OS was 52.6 (95% CI: 40–not applicable) months in the RCT and 36.9 (95% CI: 33.8–40.5) months in the RWD, unadjusted HR 0.67 (95% CI: 0.51–0.87). For TTD, the HR was 0.89 (95% CI: 0.74–1.06). The results were similar when applying various propensity‐based confounding adjustments. In conclusion, OS was shorter in the RWD, whereas TTD was similar. Importantly, the data necessary (ex: eligibility criteria and baseline confounders) for replicating RCTs was mostly not available and these results further underscore the importance of developing frameworks for capturing relevant patient‐level RWD for clinical and regulatory decision making in oncology.