bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solvent‐Controlled Intermolecular Proton‐Transfer Follows an Irreversible Eigen‐Weller Model from fs to ns
Authors: Grandjean Alexander , Pérez Lustres J. Luis , Jung Gregor 
Published: September 2021

AbstractIntermolecular Proton Transfer (PT) dynamics can be best studied by optical spectroscopy, which can cover the vast timescale spanned by the process. PT in a hydrogen bonding complex between a pyranine‐based photoacid and a trialkyl‐phosphine oxide is addressed. The photoreaction is traced with the help of femtosecond transient absorption and picosecond‐resolved fluorescence. Characteristic kinetics and spectra of the intervening species are isolated by global analysis and spectral decomposition of time‐resolved fluorescence. It is found that the shared proton shifts towards the phosphine site upon photoexcitation in acetonitrile. The process occurs on the sub‐picosecond timescale, essentially, under solvent control. Despite the ultrafast rate, an equilibrium between the complex and the hydrogen‐bonded ion pair (HBIP) is established. Further reaction steps are delayed to the nanosecond timescale, where formation of the excited deprotonated form is observed. The far‐reaching consistency between the various methods supports an irreversible Eigen‐Weller mechanism in the excited state.
Application‐based guidelines for best practices in plant flow cytometry
Authors: Sliwinska Elwira , Loureiro João , Leitch Ilia J. , Šmarda Petr , Bainard Jillian , Bureš Petr , Chumová Zuzana , Horová Lucie , Koutecký Petr , Lučanová Magdalena , Trávníček Pavel , Galbraith David W. 
Published: September 2021

AbstractFlow cytometry (FCM) is currently the most widely‐used method to establish nuclear DNA content in plants. Since simple, 1‐3‐parameter, flow cytometers, which are sufficient for most plant applications, are commercially available at a reasonable price, the number of laboratories equipped with these instruments, and consequently new FCM users, has greatly increased over the last decade. This paper meets an urgent need for comprehensive recommendations for best practices in FCM for different plant science applications. We discuss advantages and limitations of establishing plant ploidy, genome size, DNA base composition, cell cycle activity, and level of endoreduplication. Applications of such measurements in plant systematics, ecology, molecular biology research, reproduction biology, tissue cultures, plant breeding, and seed sciences are described. Advice is included on how to obtain accurate and reliable results, as well as how to manage troubleshooting that may occur during sample preparation, cytometric measurements, and data handling. Each section is followed by best practice recommendations; tips as to what specific information should be provided in FCM papers are also provided.
Environmental monitoring through Vehicular Ad Hoc Network: A productive application for smart cities
Authors: Ranjan Senapati Biswa , Mohan Khilar Pabitra , Ranjan Swain Rakesh 
Published: September 2021

SummaryIndustrial growth, technological development, and increased human activities for comfort and luxurious life increase different environmental parameters like temperature, humidity, carbon monoxide, methane, and smoke. The value of these parameters are increasing steadily which has adverse effects on human life and human health and is also the cause of various disease like cancers and lung disease. It is now essential to monitor the environmental parameters of a region frequently. For the automatic continuous monitoring of environmental parameters of any location, this paper proposes to use vehicular ad hoc network (VANET), which is one of the promising subclasses of mobile ad hoc network (MANET). Automatic monitoring of environmental parameters of any location includes measurement of environmental parameters of a location, transmission of environmental parameters from the measured location to the observation center, and analysis of the parameters at the observation center. Two aspects are discussed for the transmission of parameters from the location of measurement to the observation center: first by vehicular communication and second by vehicular cloud. The analysis of the environmental parameters at the observation center is done using probabilistic neural network (PNN). Apart from this, different generic network parameters like end‐to‐end delay, number of hops, and network gaps for the proposed work are computed for the transmission of different environmental parameters and is compared with different VANET routing protocols like geographic source routing (GSR), anchor‐based street and traffic‐aware routing (A‐STAR), and peripheral node‐based geographic distance routing (P‐GEDIR). Vehicular motion is created using Simulation of Urban MObility (SUMO), and the network parameter values, like end‐to‐end delay and number of hops, are obtained using OMNET++. A testbed experiment is conducted for the classification of sensor data which is adoptable in practice.
Redox‐responsive glycosylated combretastatin A‐4 derivative as novel tubulin polymerization inhibitor for glioma and drug delivery
Authors: Zhao Yi , Zhao Ze , Cui Yamin , Chen Xing , Chen Changqing , Xie Changwei , Qin Bo , Yang Yang 
Published: September 2021

AbstractCombretastatin A‐4 (CA4), a tubulin inhibitor, binds to the colchicine site of tubulin, inhibits tubulin polymerization, and leads to the apoptosis of tumor cells. However, the poor hydrophilicity and blood–brain barrier (BBB) penetration ability of CA4 hampers its application in the treatment of glioma. In this study, a novel combretastatin A‐4 derivative (CA4D) was designed and developed, which was further conjugated with glucose via disulfide‐bond‐bridged (CA4D‐SS‐Glu) to enhance the BBB penetration capacity. The obtained CA4D‐SS‐Glu conjugate displayed a suitable water partition coefficient and the superior ability across BBB in vitro and in vivo. In addition, the CA4D‐SS‐Glu exhibited rapid redox‐responsive drug release in the presence of glutathione, enhanced in vitro cytotoxicity, and cell apoptosis. Our data further confirmed that CA4D‐SS‐Glu inhibited proliferation, and restrained migration via affecting microtubule stabilization. Additionally, the conjugate also showed the highest antiproliferative and antitumor action on glioma in vivo as compared to CA4D and CA4. Taken together, the novel CA4D‐SS‐Glu conjugate possess improved physicochemical property and BBB penetration ability, reduction triggered release of CA4D, and efficient antiproliferative activity. These results provided a novel and effective entry to the treatment of glioma.
Experience of disruption of capsule endoscopy after prolonged retention
Authors: Furumoto Yohei , Araki Akihiro , Matsumoto Taichi , Nozaka Takahito , Yauchi Masato , Kobayashi Katsumasa , Nitta Sayuri , Okada Eriko 
Published: September 2021

AbstractCapsule endoscopy is an effective tool for evaluating small bowel diseases. Capsule retention is a complication of capsule endoscopy, but capsule disruption after retention has not been thoroughly studied. Only a few cases of capsule disruption have been reported. We report a case of capsule disruption after prolonged retention. A 73‐year‐old woman underwent capsule endoscopy for the evaluation of anemia. One week later, capsule retention was observed on radiography. Capsule removal was advised, but she refused because she did not have any symptoms. After 20 months, computed tomography revealed disrupted capsule fragments. Capsule removal was strongly recommended, and the patient agreed. All disrupted capsule fragments were removed using double‐balloon endoscopy without complications. Intestinal perforation had been prevented by removing the disrupted capsule before the battery fluid leaked into the intestinal tract. Capsule retention, documented by imaging, should be addressed by removing the retained capsule immediately before capsule disruption occurs.
What is the future of illicit drug profiling in Switzerland? Condemned to disappear or forgotten treasure
Authors: Meola Susanna , Esseiva Pierre 
Published: September 2021

AbstractIllicit drug profiling bears a long history. Developments in the field from mid‐90s have led to several international profiling programs. Several countries have put their efforts to develop and implement the routine use of illicit drug profiling in the investigation and prosecution of illicit drug‐related crimes. For more than 20 years, the School of Criminal Sciences (ESC) at the University of Lausanne has, through its illicit drug expertise laboratory, played a main role in promoting the use of illicit drug profiling. In Switzerland, there is no national illicit drug profiling practice and the ESC laboratory is the only one offering such service. However, only a limited number of Swiss jurisdictions send regularly all or part of their seized specimens for analysis to the ESC laboratory. Profiling results are furnished to investigators and prosecutors regardless if they have been requested or not and are stored in a database with limited contextual information with no further data treatment. In 2020, the interruption of a project intended to develop and implement an intercantonal database gathering traditional police data, forensic data (e.g., DNA, fingerprints, etc.), and physical and chemical links, to produce intelligence and support investigation, led to the fundamental question: Is illicit drug profiling in Switzerland condemned to disappear or is it a forgotten treasure, a neglected approach that deserves to be revalued? This paper reports the Swiss situation regarding illicit drug profiling practices and discusses some factors that are thought to impact its use in day‐to‐day work.
Synthesis and Evaluation of Enantiopure HMPA Analogs in Samarium‐Diiodide‐Promoted Dearomatizations of N‐Acylated Indole Derivatives
Authors: Rao Chintada Nageswara , Reissig Hans‐Ulrich 
Published: September 2021

AbstractA series of (S)‐proline‐based enantiopure phosphorus triamide derivatives were prepared and evaluated as HMPA alternative in samarium diiodide cyclization reactions of N‐acylated indole derivatives. The expected tricyclic indoline derivatives were generally obtained in good to excellent yields, however, the induced enantioselectivities were at best moderate. In our model reaction, the phosphorus triamide derivative with a (dimethyl)hydroxymethyl group at the stereogenic center provided the cyclization product in almost quantitative yield and with an enantiomeric excess of approximately 24 %. No separate proton source is required by applying this chiral Lewis base which was recovered in 93 % yield. Bulkier substituents at the stereogenic center did not furnish improved results. Although in our preliminary study only low to moderate enantioselectivities could be achieved, the observed fast conversions and the high yields demonstrate the basic suitability of chiral pyrrolidine‐based phosphoramide Lewis bases in samarium(II)‐induced reactions.
Fabrication of form‐stable phase change material with enhanced thermal performance based on the cocrystal of comb‐like polymer and paraffin
Authors: Kong Peng , Zou Wei , Du Zhongjie , Deng Jingqian , Zhang Chen 
Published: September 2021

AbstractThe comb‐like polymers with crystalline aliphatic side chains are synthesized and then applied as the supporting material of phase change material. First, poly(styrene‐co‐acrylic acid)n‐graft‐octadecylamine (P(S‐AA)n‐C18, wherein “n” denoted AA feed ratio) is prepared. The crystalline behaviors of the comb‐like polymer with different grafting densities are investigated. Then the paraffin@P(S‐AA)n‐C18 is obtained by packing paraffin into P(S‐AA)n‐C18. Attributed to the cocrystallization with paraffin, a form‐stable phase change material (FSPCM) with high content of paraffin (≥90 wt% paraffin in FSPCMs without obvious leakage) and enhanced thermal property is obtained. The melting and freezing enthalpies of FSPCMs reach 124.4 and 126.3 J/g, respectively, which are higher than that of pure paraffin. And good thermal cycling stability and good thermal stability of FSPCMs are also exhibited. The result offers an avenue for developing the high‐efficient thermal energy storage materials.
Effects of aerosolized citric acid–radio frequency as a pretreatment on hot‐air drying characteristics of banana
Authors: Ghorani Reza , Noshad Mohammad , Alizadeh Behbahani Behrooz 
Published: September 2021

AbstractThe effects of aerosolized citric acid–radio frequency (RF) pretreatment were evaluated on the quality characteristics of hot air‐dried banana. The results showed that increasing the RF intensity elevated the total phenolic content (TPC), shrinkage, and color changes, while the TPC and color changes decreased with increasing the RF exposure duration. A rise in the RF intensity reduced the rehydration ratio (RR) and firmness of the samples. Aerosolization of citric acid rendered the preservation of the phenolic compounds of the samples to a higher extent, and TPC decreased from 311 ± 3.4 mg/g in fresh banana to 252.1 ± 4.24 mg/g in the samples treated with a RF of 27.12 Hz for 40 min, 280.5 ± 8.1 mg/g in the ones treated with 1% aerosolized citric acid for 40 min, and 162.5 ± 10.8 mg/g in the ones with no pretreatment. According to scanning electron microscopy (SEM), the application of aerosolized citric acid pretreatment caused tissue softening and the formation of cell holes in the samples. Cell wall collapse and damage were severe when RF was in use, which caused the blockage of some microchannels within the tissue. The Page model with the highest determination coefficient (R2) and the lowest root‐mean‐squared error (RMSE) and chi‐square (χ2) was selected as the best model.
Association of dietary magnesium intake with chronic constipation among US adults: Evidence from the National Health and Nutrition Examination Survey
Authors: Zhang Lei , Du Zhang , Li Zhiang , Yu Fei , Li Lijun 
Published: September 2021

AbstractThe association of dietary magnesium intake with chronic constipation has not been well‐studied in general population. Therefore, the aim of this study was to examine whether increased intake of dietary magnesium is associated with the presence of chronic constipation. Data from the 2007–2010 National Health and Nutrition Examination Survey (NHANES) were used. A total of 9,519 participants (4,814 men and 4,705 women) aged ≥20 years were included. The individual's bowel habits (chronic constipation) were evaluated using the questionnaire on bowel health and two different definitions of constipation (stool consistency and stool frequency) were used. Dietary magnesium intake was obtained from 24‐h dietary recall. Participants were categorized based on the quartiles of magnesium intake. Multivariable logistic regressions models were performed controlling for confounding factors. After multivariable adjustment, dietary magnesium intake was inversely associated with chronic constipation defined by stool frequency, and the ORs (95% CIs) across quartiles 2–4 compared with the lowest quartile were 0.71 (0.51–0.99), 0.78 (0.46–1.31), and 0.39 (0.16–0.95), respectively. In addition, there was a significant trend for the decreased prevalence of chronic constipation by quartiles of magnesium intake only among men (p for trend < .001). However, no statistically significant association between magnesium intake and prevalence of chronic constipation defined by stool consistency was observed. More evidence from longitudinal studies is needed to confirm these findings.
Intergenerational health mobility: Evidence from Danish registers
Authors: Andersen Carsten 
Published: September 2021

AbstractThis paper is one of the first to investigate mobility in overall health using high‐quality administrative data. The attractiveness of this approach lies in objective health measures and large sample sizes allowing twin analyses. I operationalize health mobility by a variety of statistics: rank–rank slopes, intergenerational correlations (IGCs) and sibling and identical twin correlations. I find rank–rank slopes and IGCs in the range 0.11–0.15 and sibling correlations in the range 0.14–0.20. Mobility in health is thus relatively high, both when compared to similar US‐based studies, and when contrasted with outcomes such as educational attainment and income. Comparing sibling and identical twin correlations with parent–child associations confirms earlier findings in the literature on equality of opportunity, namely that sibling correlations capture far more variation than traditional IGCs. I conclude that 14%–38% of the variation in individual health outcomes can be attributed to family background and genes, factors which the individual cannot be held accountable for. This finding suggests that simple parent–child associations may be a poor metric for measuring health mobility.
Enantioselective Catalytic Crotylboration Based Syntheses of the C(7)–C(18(20)) Fragments of Polyketides Isolated from Streptomyces gramineus
Authors: Morávková Terézia , Bednářová Eva , Kotora Martin 
Published: September 2021

AbstractA general modular enantioselective synthetic approach to the C(7)–C(18) and the C(7)–C(20) fragment belonging to E‐492, actinofuranone A, and JBIR‐108 was developed. The crucial synthetic step relies on highly enantioselective crotylboration of aldehydes catalyzed by a chiral TRIP PA giving rise to highly enantioenriched terminal alkenes (86 and 88 % ee on the preparative scale). The alkenes were subsequently converted into the title products. Further important synthetic steps included Ru‐catalyzed alkene cross‐metathesis and Suzuki coupling reactions. The approach consists of five synthetic steps starting from easily available aldehydes and other reaction partners.
PTH 1-34 Replacement Therapy Has Minimal Effect on Quality of Life in Patients With Hypoparathyroidism
Authors: Roszko Kelly L. , Hu Tiffany Y. , Guthrie Lori C. , Brillante Beth A. , Smith Michaele , Collins Michael T. , Gafni Rachel I. 
Published: September 2021

ABSTRACT
In addition to hypocalcemia, patients with hypoparathyroidism report poor quality of life (QOL), complaining of fatigue and “brain fog.” Parathyroid hormone (PTH) therapy can effectively manage hypocalcemia; however, the effects of PTH treatment on QOL are unclear. Thirty-one patients with hypoparathyroidism were treated in an open-label study with full replacement subcutaneous PTH 1-34 twice daily for up to 5.3 years, with individualized fine-dosing titration. Prior to initiation of PTH 1-34, conventional therapy was optimized. The 36-Item Short Form (SF-36) Health Survey, Fatigue Symptom Inventory (FSI), and 6-minute walk test (6MWT) were assessed at PTH start (baseline), every 6 months on PTH, and after PTH discontinuation. The SF-36 assesses physical function (PF), physical role limitations (RP), bodily pain (BP), general health (GH), vitality (VT), emotional role limitations (RE), social function (SF), and mental health (MH). Compared to population norms, patients at baseline had lower scores in RP, GH, VT, and MH (p &lt; 0.05), consistent with impaired QOL. With PTH therapy, only GH at 6 months and VT at 12 months improved (p &lt; 0.05). At the last treatment time point, RP, VT, and SF improved compared to baseline (p &lt; 0.05). However, follow-up scores were unchanged from baseline or last PTH treatment, except for SF, which had decreased at follow-up compared to on-PTH (p &lt; 0.05). On the FSI, there were no changes in fatigue frequency; perceived interference was improved at 12 and 18 months and composite severity was improved only at 60 months (p &lt; 0.05). The 6MWT measures did not change. In conclusion, hypoparathyroidism is associated with decreased QOL. Despite the bias in open-label studies to predict improvements in QOL, PTH therapy had limited and non-sustained effects on QOL, inconclusive changes in fatigue experience, and no change in the 6MWT. Although PTH 1-34 can adequately manage the hypocalcemia in hypoparathyroidism, its effects on QOL appear to be minimal. © 2021 American Society for Bone and Mineral Research (ASBMR). This article has been contributed to by US Government employees and their work is in the public domain in the USA.
Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics
Authors: Kapakayala Anji Babu , Nair Nisanth N. 
Published: September 2021

AbstractMethods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding‐up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy minima. In this paper, a new method of this kind is proposed in which the well‐sliced metadynamics approach (WSMTD) is united with replica exchange with solute tempering (REST2) method. WSMTD employs a divide‐and‐conquer strategy wherein high‐dimensional slices of a free energy surface are independently sampled and combined. The method enables one to accomplish a controlled exploration of the CV‐space with a restraining bias as in umbrella sampling, and enhance‐sampling of one or more orthogonal CVs using a metadynamics like bias. The new hybrid method proposed here enables boosting the sampling of more slow degrees of freedom in WSMTD simulations, without the need to specify associated CVs, through a replica exchange scheme within the framework of REST2. The high‐dimensional slices of the probability distributions of CVs computed from the united WSMTD and REST2 simulations are subsequently combined using the weighted histogram analysis method to obtain the free energy surface. We show that the new method proposed here is accurate, improves the conformational sampling, and achieves quick convergence in free energy estimates. We demonstrate this by computing the conformational free energy landscapes of solvated alanine tripeptide and Trp‐cage mini protein in explicit water.