bluuebunny/crossref_metadata_2025_split huggingface dataset:
An immersed boundary method with y+‐adaptive wall function for smooth wall shear
Authors: Xu Yuncheng , Liu Xiaofeng 
Published: January 2021

AbstractImmersed boundary (IB) method with a wall function for high Reynolds number flows is attractive when the boundary is complex and evolving. However, when combined with IB method, existing wall functions cannot produce smooth wall shear stress, which is important for many processes such as erosion. The root cause is the discontinuity between the log‐law and laminar layers in most wall functions. A wall function in IB methods is typically enforced through IB cells. However, for complex and evolving boundaries, IB cells can be located in either the log‐law layer or the laminar layer, which follow different laws. To remedy this, a new method is introduced with a y+‐adaptive strategy. The idea is that when an IB cell is too close to an IB, it is replaced by a neighboring fluid cell further away from the boundary. Consequently, all IB cells are in the log‐law layer. The resulting wall shear stress is much smoother. This adaptive strategy is a compromise between how accurate the location of an IB wall is represented and the smoothness of simulated wall shear. Example cases in 1D, 2D, and 3D show the y+‐adaptive wall function produces results compared well with theory and experiments.
Mono‐Gold(I)‐Catalyzed Enantioselective Intermolecular Reaction of Ynones with Styrenes: Tandem Diels–Alder and Ene Sequence
Authors: Nanko Masaki , Inaba Yuya , Sekine Keisuke , Mikami Koichi 
Published: January 2021

AbstractGold‐catalyzed intermolecular reaction leading to dihydronaphthalene derivatives in one pot from two equivalents of ynones with respect to styrene is uncovered. The [4+2] Diels–Alder cycloaddition of ynones and styrenes is catalyzed by a mono‐gold(I) complex and the conjugated acid to provide an unstable 3,8a‐dihydronaphthalene to subsequently undergo an intermolecular ene‐type reaction with the π‐activated ynone to afford multi‐component coupling dihydronaphthalene products. Linear relationships between chiral ligand‐gold complexes and chiral dihydronaphthalene products proves mono‐gold catalysis that triggers an asymmetric tandem Diels–Alder and ene reaction sequence.
Facile C−F Bond Activation Approach to FAMT‐Based Difluoromethyl‐BNCT Drug Candidates
Authors: Yokawa Akitaka , Hatanaka Miho , Mikami Koichi 
Published: January 2021

AbstractLithium 1,3‐bis(2,6‐diisopropylphenyl)‐1,3,2‐diazaborolidinyl‐2‐uide activates the C−F linkage of fluoroform (CF3H) to provide air‐stable difluoromethylborane compounds. Computational analysis of SN2‐type transition state for the C−F bond activation of fluoroform with boryllithium clarifies the mechanism involving the lithium dimeric species in the pre‐reaction complex. FAMT (=3‐fluoro‐l‐α‐methyl‐tyrosine)‐based difluoromethyl‐BNCT (boron neutron capture therapy) drug candidates is thus produced by the present C−F bond activation.
Estimating snow water equivalent using cosmic‐ray neutron sensors from the COSMOS‐UK network
Authors: Wallbank John R. , Cole Steven J. , Moore Robert J. , Anderson Seonaid R. , Mellor Edward J. 
Published: January 2021

AbstractThe intensity of cosmic ray neutrons is inversely correlated with the amount of water present in the surrounding environment. This effect is already employed by around 50 neutron sensors in the COSMOS‐UK network to provide daily estimates of soil moisture across the UK. Here, these same sensors are used to automatically provide estimates of snow water equivalent (SWE). Lying snow is typically ephemeral and of shallow depth for most parts of the UK. Moreover, soil moisture is usually high and variable, which acts to increase uncertainties in the SWE estimate. Nevertheless, even under such challenging conditions, both above ground and buried cosmic ray neutron sensors are still able to produce potentially useful SWE estimates. Triple collocation analysis suggests typical uncertainties of less than around 4 mm under UK snow conditions.
Associations of fecal microbial profiles with breast cancer and nonmalignant breast disease in the Ghana Breast Health Study
Authors: Byrd Doratha A. , Vogtmann Emily , Wu Zeni , Han Yongli , Wan Yunhu , Clegg‐Lamptey Joe‐Nat , Yarney Joel , Wiafe‐Addai Beatrice , Wiafe Seth , Awuah Baffour , Ansong Daniel , Nyarko Kofi , Hullings Autumn G. , Hua Xing , Ahearn Thomas , Goedert James J. , Shi Jianxin , Knight Rob , Figueroa Jonine D. , Brinton Louise A. , Garcia‐Closas Montserrat , Sinha Rashmi 
Published: January 2021

AbstractThe gut microbiota may play a role in breast cancer etiology by regulating hormonal, metabolic and immunologic pathways. We investigated associations of fecal bacteria with breast cancer and nonmalignant breast disease in a case‐control study conducted in Ghana, a country with rising breast cancer incidence and mortality. To do this, we sequenced the V4 region of the 16S rRNA gene to characterize bacteria in fecal samples collected at the time of breast biopsy (N = 379 breast cancer cases, N = 102 nonmalignant breast disease cases, N = 414 population‐based controls). We estimated associations of alpha diversity (observed amplicon sequence variants [ASVs], Shannon index, and Faith's phylogenetic diversity), beta diversity (Bray‐Curtis and unweighted/weighted UniFrac distance), and the presence and relative abundance of select taxa with breast cancer and nonmalignant breast disease using multivariable unconditional polytomous logistic regression. All alpha diversity metrics were strongly, inversely associated with odds of breast cancer and for those in the highest relative to lowest tertile of observed ASVs, the odds ratio (95% confidence interval) was 0.21 (0.13‐0.36; Ptrend < .001). Alpha diversity associations were similar for nonmalignant breast disease and breast cancer grade/molecular subtype. All beta diversity distance matrices and multiple taxa with possible estrogen‐conjugating and immune‐related functions were strongly associated with breast cancer (all Ps < .001). There were no statistically significant differences between breast cancer and nonmalignant breast disease cases in any microbiota metric. In conclusion, fecal bacterial characteristics were strongly and similarly associated with breast cancer and nonmalignant breast disease. Our findings provide novel insight into potential microbially‐mediated mechanisms of breast disease.
Reconciling the irreconcilable (talfeeq): The case of currency salam
Authors: Siddique Muhammad Zahid , Siddique Muhammad Abubakar 
Published: January 2021

AbstractCurrency salam is a financial product in the basket of Islamic finance that facilitates dealings in discounting of bills. Moreover, it allows provision for speculative future currency trading. This article shows that currency salam is prohibited in the light of Islamic rules of riba. Researchers have held three positions about modern currencies. The paper shows that the permissibility of currency salam is derived by combining together these three irreconcilable views about modern currencies. In other words, currency salam is the outcome of a fallacious methodology known as talfeeq which is merely a device of creating legal artifices (hiyal) for satisfying one's desires. It is argued that the permission of currency salam must be rejected because it is riba and it opens up the flood‐gate for financial speculations in the name of Islam. The paper also attempts to draw attention of the regulatory authorities to tackle this issue seriously as it will adversely affect the trust on Islamic banking regarding its Shariah compliance.
The relationship and optimal threshold of endometrial thickness with early clinical pregnancy in frozen embryo transfer cycles
Authors: Zhang Qian , Li Zhishu , Wang Yinghua , Lu Haiou , Yu Yuexin 
Published: January 2021

AbstractObjectiveTo investigate the associations of endometrial thickness with pregnancy outcome in frozen embryo transfer (FET) cycles.MethodsA retrospective cohort study was performed looking at 1627 FET cycles from the Reproductive Medicine Center of the study hospital between January 2017 and July 2018. Endometrial ultrasonographic characteristics were recorded on the embryo transfer day in FET cycles.ResultsA total of 1627 FET cycles were included. The endometrial thickness was independently associated with clinical pregnancy outcomes after adjusting for potential confounders (odds ratio 1.06; 95% confidence interval [CI] 1.01–1.12). A non‐linear relationship was detected between endometrial thickness and pregnancy outcomes, whose point was 10.9 mm. The effect size of the left and right sides of the inflection point were 1.16 (95% CI 1.07–1.25) and 0.89 (95% CI 0.78–1.01), respectively. Subgroup analysis showed that the correlation between endometrial thickness and pregnancy outcome was consistent in all subgroups.ConclusionThe relationship between endometrial thickness and pregnancy outcome was non‐linear and there is an inflection point. When endometrial thickness was less than 9.5 mm, it was positively related to clinical pregnancy rate. If it was beyond the inflection point, the pregnancy rate does not increase significantly.
The role of AMP‐activated protein kinase α1‐mediated endoplasmic reticulum stress in alleviating the toxic effect of uremic toxin indoxyl sulfate on vascular endothelial cells by Klotho
Authors: Chen Cheng , Wu Lin , Xie Caidie , Zhao Xiufen , Mao Huijuan , Xing Changying 
Published: January 2021

AbstractRecently, the Klotho protein (Klotho) has received substantial attention as protective factor against cardiovascular complications of chronic kidney disease (CKD). However, the direct effect and mechanism of Klotho on endothelial cells injury are not well‐known. In this study, we incubated human vein umbilical endothelial cells (HUVECs) with uremic toxin indoxyl sulfate (IS) to mimic CKD internal environment and investigated the direct effect of Klotho on the HUVECs injury induced by IS and to explore the mechanism in this process. We found IS inhibited cell viability, increased endoplasmic reticulum stress, and mediated apoptosis of HUVECs. Treatment with Klotho significantly attenuated IS‐induced above effects. Furthermore, Klotho alleviated the IS toxic effect on HUVECs via promoting AMP‐activated protein kinase (AMPK) α1 phosphorylation instead of directly upregulating AMPKα1, which could be partly blocked by AMPK pathway inhibitor‐Compound C. In addition, Klotho also inhibited intercellular adhesion molecule‐1 (ICAM‐1) and vascular cell adhesion molecule‐1 (VCAM‐1) expression induced by IS. Altogether, these results indicated that Klotho can protect HUVECs from IS‐induced injury by alleviating AMPKα1‐mediated endoplasmic reticulum stress.
Alternative human eIF5A protein isoform plays a critical role in mitochondria
Authors: Pereira Karina D. , Tamborlin Letícia , de Lima Tanes I. , Consonni Silvio R. , Silveira Leonardo R. , Luchessi Augusto D. 
Published: January 2021

AbstractThe eukaryotic translation initiation factor 5A (eIF5A) is the only known protein containing the amino acid residue hypusine, essential for its activity. Hypusine residue is produced by a posttranslational modification involving deoxyhypusine synthetase and deoxyhypusine hydroxylase. Herein, we aimed to describe the role of the alternative human isoform A on mitochondrial processes. Isoform A depletion modulates oxidative metabolism in association with the downregulation of mitochondrial biogenesis‐related genes. Through positive feedback, it increases cell respiration leading to highly reactive oxygen species production, which impacts mitochondrial bioenergetics. These metabolic changes compromise mitochondrial morphology, increasing its electron density and fission, observed by transmission electron microscopy. This set of changes leads the cells to apoptosis, evidenced by increased DNA fragmentation and proapoptotic BAK protein content increase. Thus, we show that the alternative eIF5A isoform A is crucial for energy metabolism controlled by mitochondria and cellular survival.
Estimations of FH···X hydrogen bond energies from IR intensities: Iogansen's rule revisited
Authors: Tupikina Elena Yu. , M. Tolstoy Peter , A. Titova Anna , A. Kostin Mikhail , S. Denisov Gleb 
Published: January 2021

AbstractIn this work the possibility of using the IR intensity of the stretching vibration νs of proton donor group for estimation of hydrogen bond strength was investigated. For a set of complexes with FH···X (X = F, N, O) hydrogen bonds in the wide range of energies (0.1–49.2 kcal/mol) vibrational frequencies νs and their intensities A were calculated (CCSD at complete basis set limit). The validity of the previously proposed linear proportionality between the intensification of the stretching vibration νs in IR spectra and hydrogen bond enthalpy –ΔH = 12.2 (A. V. Iogansen, Spectrochimica Acta A 1999) was examined. It is shown that for a range of similar hydrogen bond types with complexation energies ∆E <15 kcal/mol the ∆E() function remains similar to that proposed in the Iogansen's work, while upon strengthening this dependency becomes significantly nonlinear. We examined two other parameters ( and ) related to IR intensity as descriptors of hydrogen bond strength which are proportional to transition dipole moment matrix element and mass‐independent dipole moment derivative. It was found that the dependency ∆E() stays linear in the whole studied range of complexation energies and it can be used for evaluation of ∆E from infrared spectral data with the accuracy about 2 kcal/mol. The mass‐independent product is an appropriate descriptor for sets of complexes with various hydrogen bond types. Simple equations proposed in this work can be used for estimations of hydrogen bond strength in various systems, where experimental thermodynamic methods or direct calculations are difficult or even impossible.
GC–MS of some lycorine‐type Amaryllidaceae alkaloids
Authors: Berkov Strahil , Torras‐Claveria Laura , Viladomat Francesc , Suárez Sergio , Bastida Jaume 
Published: January 2021

AbstractThe search for novel bioactive compounds and the identification of known ones in the plant kingdom are a challenge for the scientists working in different fields of plant science. In the recent years, mass spectrometry is the most frequently applied method for analysis of complex mixtures of plant metabolites. Twenty‐two alkaloids of different lycorine skeleton subtypes (with a Δ3,4 double bond, with a Δ4,11 double bond, with saturated rings C and D, and with aromatic ring C) were subjected to separation with gas chromatography and studied with electron impact mass spectrometry including single quadropole (GC‐EIMS), tandem mass (GC‐EIMS/MS) and high resolution mass (EI‐HRMS) detectors in order to determine their fragmentation pattern. The compounds showed excellent separation and specific MS fragmentation allowing structural determination. The GC–MS can be successfully applied for searching new and identification of known bioactive molecules, chemotaxonomical and chemoecological studies, among others, within the Amaryllidoideae subfamily.
Molecular characterization of non‐polio enteroviruses isolated from acute flaccid paralysis patients in Uganda
Authors: Tushabe Phionah , Howard Wayne , Bwogi Josephine , Birungi Molly , Eliku James P. , Kakooza Proscovia , Bukenya Henry , Namuwulya Prossy , Gaizi Joseph , Tibanagwa Mayi , Kabaliisa Theopista , Mulindwa Julius , Muhanguzi Dennis , Suchard Melinda , Gumede Nicksy , Bakamutumaho Barnabas 
Published: January 2021

AbstractEnteroviruses (EVs) are RNA viruses that can cause many clinical syndromes including acute flaccid paralysis (AFP). Within the global polio laboratory network, EVs are categorized either as polioviruses or non‐polio enteroviruses (NPEVs). Specific NPEVs have been described in polio‐like residual paralytic events in AFP patients. Retrospective analysis of 112 NPEV isolates from AFP patients was performed and thirty one NPEV types were identified of which 91% wereEnterovirus Band 9% wereEnterovirus Aspecies. The NPEVs were distributed across the country with most patients in the eastern region (41/89; 46.1%). The highest proportion of patients were children less than 5 years (77/89; 86.5%) and male patients were more common (54/89; 60.7%). Echovirus 11 (11/89; 12.4%) was frequently observed and phylogenetic analysis of these sequences revealed high diversity. Coxsackievirus B5 (CV‐B5), CV‐B6, E21, and EV‐B69 were only seen in patients with residual paralysis. Analyses of the EV‐A71 sequence indicated a unique genogroup.
Prevention of posttraumatic osteoarthritis at the time of injury: Where are we now, and where are we going?
Authors: Mason Deborah , Englund Martin , Watt Fiona E. 
Published: January 2021

AbstractThis overview of progress made in preventing post‐traumatic osteoarthritis (PTOA) was delivered in a workshop at the Orthopaedics Research Society Annual Conference in 2019. As joint trauma is a major risk factor for OA, defining the molecular changes within the joint at the time of injury may enable the targeting of biological processes to prevent later disease. Animal models have been used to test therapeutic targets to prevent PTOA. A review of drug treatments for PTOA in rodents and rabbits between 2016 and 2018 revealed 11 systemic interventions, 5 repeated intra‐articular or topical interventions, and 5 short‐term intra‐articular interventions, which reduced total Osteoarthritis Research Society International scores by 30%–50%, 20%–70%, and 0%–40%, respectively. Standardized study design, reporting of effect size, and quality metrics, alongside a “whole joint” approach to assessing efficacy, would improve the translation of promising new drugs. A roadblock to translating preclinical discoveries has been the lack of guidelines on the design and conduct of human trials to prevent PTOA. An international workshop addressing this in 2016 considered inclusion criteria and study design, and advocated the use of experimental medicine studies to triage candidate treatments and the development of early biological and imaging biomarkers. Human trials for the prevention of PTOA have tested anakinra after anterior cruciate ligament rupture and dexamethasone after radiocarpal injury. PTOA offers a unique opportunity for defining early mechanisms of OA to target therapeutically. Progress in trial design and high‐quality preclinical research, and allegiance with patients, regulatory bodies, and the pharmaceutical industry, will advance this field.
Survival Impact of Surgical Resection in Locally Advanced T4b Oral Squamous Cell Carcinoma
Authors: Gangopadhyay Abhishek , Bhatt Supreet , Nandy Kunal , Rai Shreya , Rathod Priyank , Puj Ketul Sureshbhai 
Published: January 2021

Objective/HypothesisWith non‐surgical treatment, T4b oral squamous cell carcinoma (OSCC) have an unacceptably poor prognosis. A subset of patients if selected wisely for surgery, can have significantly improved survival. The present study aims to explore the feasibility of radical resection and neoadjuvant chemotherapy (NACT) in the T4b OSCC and their impact on survival, along with the factors affecting it.Study DesignThis is a retrospective analysis of 302 consecutive patients with T4b OSCC presented at our institute between July 2015 and January 2016.MethodsThree different treatment protocols were decided depending on the extent of the disease—upfront resection, NACT (followed by surgery or chemo/radiation depending on the response), or upfront non‐surgical treatment (chemotherapy and/or radiotherapy).ResultsUpfront surgery was done in 67 (22.19%) patients and 155 (51.32%) patients received NACT. The rest of the patients received upfront non‐surgical treatment. The overall response rate of NACT was 23.23% and the resectability rate was 36.13%. The median OS for the whole population was 12 months (30 months for the surgical group and 9 months for the non‐surgical group). There was no survival difference between supra versus infra‐notch tumors (P value = .552) or post‐NACT versus upfront surgery (P value = .932). Nodal involvement was the most important poor prognostic factor affecting both DFS (P = .006) and OS (P = .002).ConclusionsWith proper patient selection after thorough clinico‐radiological assessment, a subset of T4b OSCC can be operated with curative intention; either upfront or after downstaging with NACT, which ultimately translates into improved survival.Level of Evidence3 Laryngoscope, 131:E2266–E2274, 2021
Investigation of eATRP for a Carboxylic‐Acid‐Functionalized Ionic Liquid Monomer
Authors: Hu Weiling , Xu Lan 
Published: January 2021

AbstractElectrochemically mediated atom transfer radical polymerization (eATRP) is a promising technique for precise control over polymer molecular weights (MWs), molecular weight distribution (Đ), and complex architectures under low concentrations of copper‐based ATRP catalysts. Herein, eATRP of ionic liquid monomer (ILM), 1‐vinyl‐3‐propionate imidazolium tetrafluoroborate (VPI+BF4−), containing carboxylic acid groups is inquired in aqueous media. In the polymerization process of water‐soluble VPI+BF4−, the protonation and dissociation of catalysts have great influence on the polymerization reaction. Various polymerization parameters, including applied potential (Eapp), pH, degree of polymerization (DP) (from 100 to 300), and the catalyst concentration (from 5 × 10−4 to 1.5 × 10−3 m) are examined. Under certain polymerization conditions, poly(ionic liquids) (PILs) with a well‐controlled MWs and narrow Đ are obtained. The controlled/living property of the polymerization process is reflected by the linear first‐order kinetics, linear increase of MWs with monomer conversion, and the probability of complete reactivation of the polymerization by repetitively altering the Eapp values. This work provides a new perspective for the precise synthesis of PIL‐based block copolymers with adjustable properties; meanwhile, the eATRP of monomer containing carboxylic acid groups is expected to develop functional materials with pH responsiveness and biocompatibility.
TEMPO‐Substituted Poly(ethylene sulfide) for Solid‐State Electro‐Chemical Charge Storage
Authors: Hatakeyama‐Sato Kan , Wakamatsu Hisato , Matsumoto Satoshi , Sadakuni Karin , Matsuoka Koji , Nagatsuka Tomomi , Oyaizu Kenichi 
Published: January 2021

AbstractA poly(ethylene sulfide) backbone is introduced as the main chain of a radical polymer. Anionic ring‐opening polymerization of an episulfide monomer substituted with 2,2,6,6tetramethylpiperidin1oxyl (TEMPO), a robust nitroxide radical, yields the corresponding polythioether. Compared to the traditional poly(ethylene oxide) backbone, the new polymer shows a lower glass transition temperature (−10 °C), and about threefold higher solid‐state ionic conductivity. The polythioether is also shown to improve the charge/discharge properties of a cathode in solid‐state lithium‐ion batteries.