bluuebunny/crossref_metadata_2025_split huggingface dataset:
Explore or exploit? A model‐based screening strategy for PETase secretion by Corynebacterium glutamicum
Authors: Helleckes Laura M. , Müller Carolin , Griesbach Tim , Waffenschmidt Vera , Moch Matthias , Osthege Michael , Wiechert Wolfgang , Oldiges Marco 
Published: October 2022

AbstractExtracellular production of target proteins simplifies downstream processing due to obsolete cell disruption. However, optimal combinations of a heterologous protein, suitable signal peptide, and secretion host can currently not be predicted, resulting in large strain libraries that need to be tested. On the experimental side, this challenge can be tackled by miniaturization, parallelization, and automation, which provide high‐throughput screening data. These data need to be condensed into a candidate ranking for decision‐making to focus bioprocess development on the most promising candidates. We screened for Bacillus subtilis signal peptides mediating Sec secretion of two polyethylene terephthalate degrading enzymes (PETases), leaf‐branch compost cutinase (LCC) and polyester hydrolase mutants, by Corynebacterium glutamicum. We developed a fully automated screening process and constructed an accompanying Bayesian statistical modeling framework, which we applied in screenings for highest activity in 4‐nitrophenyl palmitate degradation. In contrast to classical evaluation methods, batch effects and biological errors are taken into account and their uncertainty is quantified. Within only two rounds of screening, the most suitable signal peptide was identified for each PETase. Results from LCC secretion in microliter‐scale cultivation were shown to be scalable to laboratory‐scale bioreactors. This work demonstrates an experiment‐modeling loop that can accelerate early‐stage screening in a way that experimental capacities are focused to the most promising strain candidates. Combined with high‐throughput cloning, this paves the way for using large strain libraries of several hundreds of strains in a Design–Build–Test–Learn approach.
Mapping of Methyl Epitopes of a Peptide‐Drug with Its Receptor by 2D STDD‐Methyl TROSY NMR Spectroscopy
Authors: Dey Anomitra , Mitra Debarghya , Rachineni Kavitha , Khatri Lakshya Raj , Paithankar Harshad , Vajpai Navratna , Kumar Ashutosh 
Published: October 2022

AbstractThe current trend in the biopharmaceutical market has boosted the development and production of biological drugs with high efficacy and fidelity for receptor binding. While high‐resolution structural insights into binding epitopes of the receptor are indispensable for better therapeutic design, it is tedious and costly. In this work, we develop a protocol by integrating two well‐known NMR‐based solution‐state methods. Saturation transfer double‐difference with methyl‐TROSY (STDD‐Methyl TROSY NMR) was used to probe methyl binding epitopes of the ligand in a label‐free environment. This study was carried out with Human insulin as a model peptide drug, with the insulin growth factor receptor (IGFR), which is an off‐target receptor for insulin. Methyl epitopes identified from STDD‐Methyl TROSY NMR spectroscopy were validated through the HADDOCK platform to generate a drug‐receptor model. Since this method can be applied at natural abundance, it has the potential to screen a large set of peptide‐drug interactions for optimum receptor binding. Thus, we propose STDD‐Methyl TROSY NMR spectroscopy as a technique for rapid screening of biologics for the development of optimized biopharmaceutics.
Reconstitution of bran components with refined flour: Impact on protein solubility and their associations with whole wheat bread‐baking quality
Authors: Simsek Senay , Khalid Khairunizah Hazila , Ohm Jae‐Bom 
Published: October 2022

AbstractBackground and ObjectivesBran components cause poor dough and end‐product quality for whole wheat flour. However, there are few reports on the impacts of bran components on protein functionality in whole wheat bread‐baking. Therefore, a reconstitution research was performed to evaluate bran components' effects on proteins in whole‐wheat bread‐baking.FindingsThe bran components showed significant (p < .05) and complex impacts on the solubility of proteins in bread crumbs. Specifically, the fiber had synergetic interactions with extractable phenolics and hydrolyzable phenolics (HP) to increase the sonication extractability of insoluble polymeric proteins in bread crumb. The HP also had a synergistic interaction to increase low molecular weight monomeric proteins and peptides in bread crumb.ConclusionsThe fiber and HP were major components in increasing solubility of proteins in the crumb, which was indicative of interactive and deteriorative impacts of the bran components on protein functionality in association with degradation of dough stability and bread‐making quality in whole‐wheat baking.Significance and NoveltyThis research discovered novel information on the impact of bran components on the solubility of proteins in bread crumb. The information will be a valuable reference to enhance the knowledge of the function of bran components in whole wheat bread‐baking.
Primary synovial sarcoma of the prostate: A case report and literature review
Authors: Emadi Torghabe Ali , Ebrahimi Ramin , Pishevar Feizabad Zohreh 
Published: October 2022

AbstractSynovial sarcoma arising from the prostate is extremely rare. Synovial sarcoma of the prostate is usually identified at a late stage and makes the treatment challenging. Here, we report a case of 30‐year‐old man with advanced metastatic synovial sarcoma of prostate gland at diagnosis and his poor prognosis.
Aluminium‐Catalyzed Selective Hydroboration of Esters and Epoxides to Alcohols: C−O Bond Activation
Authors: Sarkar Nabin , Kumar Sahoo Rajata , Nembenna Sharanappa 
Published: October 2022

AbstractIn this work, the molecular aluminium dihydride complex bearing anN, N’‐chelated conjugated bis‐guanidinate (CBG) ligand is used as a catalyst for reducing a wide range of aryl and alkyl esters with good tolerance of alkene (C=C), alkyne (C≡C), halides (Cl, Br, I and F), nitrile (C≡N), and nitro (NO2) functionalities. Further, we investigated the catalytic application of aluminium dihydride in the C−O bond cleavage of alkyl and aryl epoxides into corresponding branched Markovnikov ring‐opening products. In addition, the chemoselective intermolecular reduction of esters over other reducible functional groups, such as amides and alkenes, has been established. Intermediates are isolated and characterized by NMR and HRMS studies, which confirm the probable catalytic cycles for the hydroboration of esters and epoxides.
Recent Developments of Atomically Dispersed Metal Electrocatalysts for Oxygen Reduction Reaction†
Authors: Pang Ruoyu , Xia Hongyin , Li Jing , Guo Shaojun , Wang Erkang 
Published: October 2022

Comprehensive SummaryOxygen reduction reaction (ORR) is the pivotal portion in many electrochemical energy conversion and storage technologies. However, the complex mechanisms and sluggish kinetics of ORR have also become one of the key issues hindering the development and application of these technologies. Recently, single‐atom catalysts (SACs) with well‐defined atomic active centers and theoretical 100% atomic utilization have attracted broad interests in the area of electrocatalytic ORR. The electrocatalytic ORR performance of SACs is fundamentally determined by the intrinsic activity of the single‐atom active site and increasing the number of active sites involved in the ORR can further enhance the ORR activity of SACs. In this review, advances in atomically dispersed metal electrocatalysts for ORR in the last three years are summarized. Three main regulation strategies for achieving SACs with excellent intrinsic activity in the context of the ORR mechanism are involved including modulation of coordination environments, the construction of intrinsic defects, and the introduction of dual active sites. Moreover, discussions on improving the loading and utilization of active sites are given. Finally, the current challenges and opportunities for the development of SACs for ORR are presented.
Visible Light‐Promoted Ring‐Opening Alkenylation of Cyclic Hemiacetals through β‐Scission of Alkoxy Radicals
Authors: Shi Jiang‐Ling , Wang Zixuan , He Zeyu , Dou Bowen , Wang Jianbo 
Published: October 2022

Comprehensive SummaryThe chemistry of alkoxy radicals was extensively explored during the period of 1960s to 1990s, but it has remained dormant for the past few decades. Recently, alkoxy radicals attract the attentions again, because new methods for generating alkoxy radical species have emerged. These newly developed methods are mainly based on the photolysis by visible light under mild conditions, thus allowing for new transformations of the carbon‐centered radical species that are generated from the β‐scission or hydrogen abstraction of the alkoxy radicals. Herein, we demonstrate that the alkoxy radicals derived from cyclic hemiacetals can be generated through visible‐light‐induced electron transfer with sodium iodide and triphenylphosphine as the catalyst. The alkoxy radicals subsequently undergo β‐scission to generate carbon‐centered radicals, which are trapped by cinnamic acids, aryl alkenes, vinylboronic acid and silyl enol ether to deliver the corresponding C—C bond forming products. This catalytic method for ring‐opening alkenylation reaction of cyclic hemiacetal derivatives under visible‐light irradiation conditions demonstrates the compatibility of the visible light‐promoted alkoxy radical generation method with various carbon radical trapping processes. This work opens up new possibilities for the application of alkoxy radicals in organic synthesis.
Guest Binding with Sulfated Cyclodextrins: Does the Size of Cavity Matter?
Authors: Singh Gaurav , Pandey Shrishti P. , Singh Prabhat K. 
Published: October 2022

AbstractSulfated cyclodextrins have recently emerged as potential candidates for producing host–induced guest aggregation with properties better than p‐sulfonatocalixarenes that have previously shown numerous applications involving the phenomena of host‐induced guest aggregation. In the class of sulfated cyclodextrins (SCD), sulfated β‐cyclodextrin (β‐SCD) remains the most extensively investigated host molecule. Although it is assumed that the host‐induced guest aggregation is predominantly an outcome of interaction of the guest molecule with the charges on the exterior of SCD cavity, it has not been deciphered whether the variation in the cavity size will make a difference in the efficiency of host‐induced guest‐aggregation process. In this investigation, we present a systematic study of host–induced guest aggregation of a cationic molecular rotor dye, Thioflavin T (ThT) with three different sulfated cyclodextrin molecules, α‐SCD, β‐SCD and γ‐SCD, which differ in their cavity size, using steady‐state emission, ground‐state absorption and time‐resolved emission measurements. The obtained photophysical properties of ThT, upon interaction with different SCD molecules, indicate that the binding strength of ThT with different SCD molecules correlate with the cavity size of the host molecule, giving rise to the strongest complexation of ThT with the largest host molecule (γ‐SCD). The binding affinity of ThT towards different host molecules has been supported by molecular docking calculations. The results obtained are further supported with the temperature and ionic strength dependent studies performed on the host‐guest complex. Our results indicate that for host–induced guest aggregation, involving oppositely charged molecules, the size of the cavity also plays a crucial role beside the charge density on the exterior of host cavity.
Research on the correlation between the size of condyle and occlusion plane in skeletal Class II malocclusions
Authors: Hu Hainan , Lin Wanrong , Wu Jun , Xu Haisong 
Published: October 2022

AbstractObjectivesThis study was designed to investigate the relationship between the morphological structure of condyle and occlusal plane in skeletal Class II malocclusions by imaging measurement.Materials and MethodsThis study included 65 skeletal Class II adult patients (18–35 years old) who met the criteria, and all were taken with cone beam computed tomography (CBCT) images (skeletal Class II high angle 38 cases, average angle 18 cases, and low angle nine cases). The statistical methods of mean standard deviation, Pearson correlation, and analysis of variance were used to study the correlation between the size of the condyle and occlusal plane in skeletal Class II malocclusion.ResultsThe FMA and SN‐OP between the groups in skeletal Class II malocclusion are considered statistically significant, p < .05 high angle group > average angle group > low angle group, whereas there are significant correlations between FMA, FH‐OP, SN‐OP, and the medial–lateral diameter (MLD) of the condyle, p < .05, showing a negative correlation. The anteroposterior diameter of the condyle has no significant correlation with these angles, and the high‐angle group size is smaller than the other groups.ConclusionIn patients with skeletal Class II high angle malocclusion, the MLD and anteroposterior diameters of condyle were smaller than those of average angle and low angle groups, and negatively correlated with the FMA and SN‐OP. That is the steeper occlusal plane, the smaller MLD of the condyle. It suggests whether orthodontists can promote the stability of the morphological structure of the condyle by changing the inclination of the occlusal plane during the orthodontic process.
Clinical application of cell‐based therapies opportunities and challenges
Authors: Gao Jie , Wu Duojiao 
Published: October 2022

AbstractImmune checkpoint inhibitors or anti‐cancer immunotherapy using cellular transfer have emerged as new therapies in this field. These therapies work to overcome or alleviate tumour‐induced immunosuppression, resulting in immune‐mediated tumour clearance. Cellular therapies have the largest number of active agents and clinical trials. More targets have been explored, more trials have been opened and more patients have been recruited for trials as a result of recent advancements. In this article, we describe the latest developments and major obstacles in cell therapy for cancer treatment, starting with tumour‐infiltrating T cells.
Radical Amido‐ and Azido‐Fluorination of α‐Fluorostyrene Derivatives: An Innovative Approach Towards β‐Aryl‐β,β‐difluoroamino Motifs
Authors: Ngo Ndimba Alphonsine , Vincent Émilie , Brioche Julien 
Published: October 2022

AbstractAn innovative one‐step synthesis towards β‐aryl‐β,β‐difluorocarbamates and β‐aryl‐β,β‐difluoroazides is presented. The described approach relies on the use of α‐fluorostyrene substrates in a radical addition/fluorination reaction with N‐centered radicals in the presence of Selectfluor®. The best results were obtained for the azidofluorination reaction. The resultant β‐aryl‐β,β‐difluoroazides were further transformed into Nitrogen‐based heterocycles (e. g. pyrrole, triazole, and tetrazole) and in more elaborated azide derivatives.
A study of factors influencing self‐stigma in people with epilepsy: A nationwide online questionnaire survey in Japan
Authors: Kuramochi Izumi , Iwayama Takayuki , Oga Koko , Shiganami Takafumi , Umemura Tomoki , Kobayashi Sayaka , Yasuda Takaaki , Yoshimasu Haruo 
Published: October 2022

AbstractObjectiveEpilepsy carries a significant stigma. While there is some evidence that self‐stigma accompanies a lack of knowledge about epilepsy, there are no studies in Japan. This study aimed to determine factors contributing to self‐stigma in Japan.MethodsWe conducted an online questionnaire survey. Three hundred and ten patients completed the questionnaire (mean age of 47.8 ± 11.9) in contrast to the total registered users on the questionnaire site as 28 315 from Jul 29 to Aug 2, 2021. We asked about demographic variables, satisfaction with treatment, limitations in life, support status, seizure frequency, the Epilepsy Self‐Stigma Scale (ESSS), the Rosenberg Self‐Esteem Scale (RSES), and the Epilepsy Knowledge Scale (EKS). We conducted the statistical analysis on self‐stigma, self‐esteem, knowledge of epilepsy, and seizure frequency associations by Spearman's rank correlation.ResultsThe mean value of the EKS was 40.19 ± 18.75, the ESSS was 17.69 ± 6.25, and the RSES was 26.02 ± 6.13. We identified a significant moderate negative correlation between self‐esteem and self‐stigma (P < .001, ρ = −.423), a significant weak positive correlation between self‐esteem and knowledge (P = .005, ρ = .177), and a significant weak negative correlation between seizure frequency and self‐stigma (P < .001, ρ = −.162). Of the 186 respondents who were working or studying, 91 (49%) participants had experienced any discrimination due to epilepsy. The use of psychosocial support, that is, participating in epilepsy self‐help groups and educational programs, was 5.8%.SignificanceThere was no correlation between the strength of self‐stigma and the knowledge, while there was a positive correlation between self‐esteem and knowledge (P = .005, ρ = .177). There was a negative and weak correlation between seizure frequency and self‐stigma (p < .001, ρ = −.162). These results suggest that sufficient knowledge may improve the self‐esteem and thus reduce the self‐stigma. In addition, short‐term treatment for seizure control is insufficient to reduce self‐stigma. The dissemination for people to enable sufficient epilepsy knowledge and positive perceptions of epilepsy by increasing self‐efficacy throughout a lifetime may reduce self‐stigma.
Semiparametric estimation of expected shortfall and its application in finance
Authors: Fang Yan , Li Jian , Liu Yinglin , Zhao Yunfan 
Published: October 2022

AbstractMeasuring risk effectively is crucial for managing risk in financial markets. The expected shortfall has become an increasingly popular metric for risk in recent years. How to estimate it is important in statistics and financial econometrics. Based on the single index quantile regression, we introduce a new semiparametric approach, namely, weighted single index quantile regression. We assess the performance of the proposed expected shortfall estimator with backtesting. Our simulation results indicate that the estimator has a good finite sample performance and often outperforms existing methods. By applying the new method to both a market index and individual stocks, we show that it not only exhibits the best performance but also reveals an insight about the effect of the COVID pandemic, that is, the pandemic increases the market risk.
Dietary acid load is associated with primary osteoporosis in postmenopausal women aged 50–65 years: A cross‐sectional study
Authors: Farshbaf‐Khalili Azizeh , Ostadrahimi Alireza , Heris Javad Ahmadian , Sarrafi Somayyeh , Mohammadisima Neda 
Published: October 2022

AbstractThis study aimed to investigate the association between dietary acid load (DAL) and primary osteoporosis. This was a cross‐sectional study. Among 850 randomly selected postmenopausal women aged 50–65 years, 232 women consisted of 124 women with normal bone mineral density (BMD) and 108 with primary osteoporosis were selected after examining the eligibility criteria. Demographic characteristics, anthropometric indices, and physical activity were collected through questionnaires. Osteoporosis was diagnosed using the dual‐energy X‐ray absorptiometry method. DAL was assessed by a valid and reliable semiquantitative food frequency questionnaire during the last year. Independentt‐test, Mann–Whitney, Chi‐square, and adjusted binary logistic regression were used for data analysis through SPSS/24. There were significant differences between the two groups in terms of age, body mass index (BMI), number of deliveries, and years after menopause (p < .05). The mean (standard deviation (SD)) potential renal acid load (PRAL) and net endogenous acid production (NEAP) were higher in postmenopausal women with osteoporosis than those with normal BMD (PRAL: −13.1 ± 11.1 mEq/day vs. −10.8 ± 12.7 mEq/day; NEAP: 29.5 ± 8.5 mEq/day vs. 31.2 ± 9.2 mEq/day). The mean consumption of potassium, magnesium, and calcium in the osteoporosis group was significantly lower than in the other group (p < .05). There were significant associations between osteoporosis with PRAL (odds ratio (OR) = 1.030; 95% confidence interval (CI): 1.001 to 1.060,p = .027) and NEAP scores (OR = 1.041; 95% CI: 1.003 to 1.081,p = .037). The odds of osteoporosis increased by 3% following one unit increase in PRAL score. Similarly, it increased by 4% with increasing NEAP score up to one unit. Therefore, dietary patterns that produce high DAL can have a detrimental effect on bone health.
Einfluss der Dichte auf den Suffosionsverlauf in binären granularen Packungen
Authors: Welsch Johannes , Herle Ivo 
Published: October 2022

AbstractSuffosion ist ein hydromechanischer Prozess, welcher die Umlagerung und den Transport der feinen Partikel eines Bodens infolge einer Wasserströmung beschreibt. Um die Auswirkungen des Materialverlustes infolge Suffosion auf das Materialverhalten zu verstehen, wurden der Einfluss der Ausgangsdichte des Bodens auf die Masse des Materialverlusts, die volumetrische Verformung und die Änderung der Wasserdurchlässigkeit untersucht. Hierfür wurde die Struktur (Kontakt‐ und Kontaktkraftverteilung) eines suffosionsanfälligen Bodens qualitativ mithilfe von DEM‐Simulationen dargestellt und ausgewertet. Anhand von Laborversuchen unter isotroper Belastung und konstanter Durchströmung wurden die Auswirkungen verschiedener Dichten experimentell untersucht. Mit steigender Materialdichte zeigten sich eine Abnahme des Materialverlustes, eine Abnahme der Verformungen und eine Abnahme der Wasserdurchlässigkeit infolge der Suffosion. Um die Änderung des mechanischen Verhaltens beschreiben zu können, wurden drainierte Triaxialversuche an nichtdurchströmten und durchströmten Proben durchgeführt. Hierbei zeigte sich, dass die drainierte Scherfestigkeit hauptsächlich von der Porenzahl des Grobmaterials vor der Scherung abhängt, unabhängig davon, ob diese künstlich oder infolge Durchströmung entstand.
Building reflective capacity and improving well‐being of early childhood professionals through an embedded cross‐system model of infant early childhood mental health consultation
Authors: Spielberger Julie , Burkhardt Tiffany , Herriott Anna L. , Winje Carolyn J. 
Published: October 2022

AbstractInfant and Early Childhood Mental Health Consultation (IECMHC) aims to improve early childhood professionals’ abilities to promote children's mental health through relationship building and collaboration. Using a longitudinal, matched‐comparison group design, a 3‐year pilot study of a cross‐system, embedded model of IECMHC assessed teachers and home visitors in intervention and comparison programs in reflective capacity, burnout, and perceptions of children's behavior. A sample of 136 staff (n = 72 intervention group; n = 64 comparison group; 21% Black; 51% White; 28% Latina/Hispanic) participated in surveys over a 21‐month implementation period. A subsample of staff (n = 26) participated in interviews that included a narrative measure of reflective capacity; and a smaller subsample of teachers only (n = 21) completed assessments of children. Staff in the intervention group significantly increased reflective capacity after 21 months. For the staff interview subsample, receiving the intervention predicted lower levels of burnout at 12–15 months post‐baseline. Among teachers completing child assessments, those with higher reflective capacity rated children's behaviors more positively than teachers with lower reflective capacity. We conclude that this IECMHC model successfully improved reflective capacity in staff. Future research should investigate reflective capacity as a potential mechanism of change for IECMHC.