Miracle-dz/UniFAR-FTUs huggingface dataset:
Excited States Symmetry Breaking and In-Plane Polarization Cause Chiral Reversal in Diastereomers

In this work, we investigate the electronic transitions and chirality of three isomers of huge conjugated systems: asymmetric diastereomers (MMMM) and two symmetrical diastereomers (PMPM and PPMM). The physical mechanism of flipping has been studied theoretically. The new ribbon-shaped polycyclic aromatic hydrocarbons (PAHs) molecule is formed by connecting three graphene-like systems with large conjugated π orbitals. By calculating and analyzing electromagnetic interaction decomposition over distance, it can be found that the chirality reversal of different energies is caused by the symmetrical fracture of TMDM in the Z direction. The chirality reversal at the same energy is caused by the in-plane polarization of the TMDM along the Y direction.
Hydrocarbon Hydrate Flow Assurance History as a Guide to a Conceptual Model

This work reviews major hydrocarbon hydrate advances in flowline applications of 25 international hydrate organizations. After a review of hydrate history and the current state-of-the-art, four conclusions were drawn: (1) engineers must take risks and cannot always afford the luxury to await scientific developments, (2) industry is more likely than academia to suggest hydrate needs and solutions, (3) the best hydrate blockage prevention practices are evolving and (4) a stepwise conceptual model can be proposed for a transient restart flowline hydrate blockage.
Assessment of Association Between Venous Occlusion and Infection of Cardiac Implantable Electronic Devices

The increasing number of patients treated with cardiac implantable electronic devices (CIEDs) and indications for complex pacing requires system revisions. Currently, data on venous patency in repeat CIED surgery involving lead (re)placement or extraction are largely missing. This study aimed to assess venous patency and risk factors in patients referred for repeat CIED lead surgery, emphasizing CIED infection. All consecutive patients requiring extraction, exchange, or additional placement of ≥1 CIED leads during reoperative procedures from January 2015 to March 2020 were evaluated in this retrospective study. Venography was performed in 475 patients. Venous patency could be assessed in 387 patients (81.5%). CIED infection with venous occlusion was detected in 74 patients compared with venous occlusion without infection in 14 patients (P < .05). Concerning venous patency, novel oral anticoagulant medication appeared to be protective (P < .05; odds ratio [OR]: .35). Infection of the CIED appeared to be strongly associated with venous occlusion (OR: 16.0). The sensitivity was only 64.15%, but the specificity was 96.1%. Number of leads involved and previous CIED procedures were not associated with venous occlusion. In conclusion, in patients with CIED, venous occlusion was strongly associated with device infection, but not with the number of leads or previous CIED procedures.
Development of a Novel Acoustic Spectroscopy Method for Detection of Eggshell Cracks

Non-destructive testing (NDT) for eggshell faults is highly important for the egg industry, as cracked eggs account for around 3% of total production. The most commonly used method at present, candling, is labor intensive, while computer vision systems are expensive and complicated. In this paper, we present a simple, yet efficient, novel method for eggshell crack detection by acoustic spectroscopy. Altogether, 693 sound recordings were evaluated by different classification methods. The results show a cross-validated 2.1% total classification error, with only 0.87% false positive rate, which is the crucial metric for fresh eggs. Adapting the developed method to an industrial setting may lead to a reliable, fast and cost-effective detection method.
Progress in Novel Electrodeposited Bond Coats for Thermal Barrier Coating Systems

The increased demand for high performance gas turbine engines has resulted in a continuous search for new base materials and coatings. With the significant developments in nickel-based superalloys, the quest for developments related to thermal barrier coating (TBC) systems is increasing rapidly and is considered a key area of research. Of key importance are the processing routes that can provide the required coating properties when applied on engine components with complex shapes, such as turbine vanes, blades, etc. Despite significant research and development in the coating systems, the scope of electrodeposition as a potential alternative to the conventional methods of producing bond coats has only been realised to a limited extent. Additionally, their effectiveness in prolonging the alloys’ lifetime is not well understood. This review summarises the work on electrodeposition as a coating development method for application in high temperature alloys for gas turbine engines and discusses the progress in the coatings that combine electrodeposition and other processes to achieve desired bond coats. The overall aim of this review is to emphasise the role of electrodeposition as a potential cost-effective alternative to produce bond coats. Besides, the developments in the electrodeposition of aluminium from ionic liquids for potential applications in gas turbines and the nuclear sector, as well as cost considerations and future challenges, are reviewed with the crucial raw materials’ current and future savings scenarios in mind.
Optically Controlled Supercapacitors: Functional Active Carbon Electrodes with Semiconductor Particles

Supercapacitors, S-C—capacitors that take advantage of the large capacitance at the interface between an electrode and an electrolyte—have found many short-term energy applications. The parallel plate cells were made of two transparent electrodes (ITO), each covered with a semiconductor-embedded, active carbon (A-C) layer. While A-C appears black, it is not an ideal blackbody absorber that absorbs all spectral light indiscriminately. In addition to a relatively flat optical absorption background, A-C exhibits two distinct absorption bands: in the near-infrared (near-IR and in the blue. The first may be attributed to absorption by the OH− group and the latter, by scattering, possibly through surface plasmons at the pore/electrolyte interface. Here, optical and thermal effects of sub-μm SiC particles that are embedded in A-C electrodes, are presented. Similar to nano-Si particles, SiC exhibits blue band absorption, but it is less likely to oxidize. Using Charge-Discharge (CD) experiments, the relative optically related capacitance increase may be as large as ~34% (68% when the illuminated area is taken into account). Capacitance increase was noted as the illuminated samples became hotter. This thermal effect amounts to <20% of the overall relative capacitance change using CD experiments. The thermal effect was quite large when the SiC particles were replaced by CdSe/ZnS quantum dots; for the latter, the thermal effect was 35% compared to 10% for the optical effect. When analyzing the optical effect one may consider two processes: ionization of the semiconductor particles and charge displacement under the cell’s terminals—a dipole effect. A model suggests that the capacitance increase is related to an optically induced dipole effect.
Genome-wide investigation and comparative analysis of MATE gene family in Rosaceae species and their regulatory role in abiotic stress responses in Chinese pear (Pyrus bretschneideri).

The Multidrug and Toxic Compound Extrusion (MATE) protein belongs to a secondary transporter gene family, which plays a primary role in transporting many kinds of substrates such as organic compounds, secondary metabolites, and phytohormones. MATE protein members exist in both prokaryotes and eukaryotes. However, evolution and comprehensive analysis of the MATE genes has not been performed in Rosaceae species. In the present study, a total of 404 MATEs genes were identified from six Rosaceae genomes (Prunus avium, Pyrus bretschneideri, Prunus persica, Fragaria vesca, Prunus mume, and Malus domestica) and classified into 8 main subfamilies (I-VIII) based on structural and phylogenetic analysis. Microcollinearity analysis showed that whole-genome duplication (WGD) events might play a vital role in the expansion of the MATE genes family. The Ka/Ks analysis, chromosomal localization, subcellular localization, and molecular characteristics (length, weight, and pI) were performed using various bioinformatics tools. Furthermore, different subfamilies have different introns-exons structures, cis-acting elements, and conserved motifs analysis, indicating functional divergence in the MATE family. Subsequently, RNA-seq analysis and real-time qRT-PCR were conducted during Chinese pear fruit development. Moreover, PbMATE genes were significantly expressed under hormonal treatments of MeJA (methyl jasmonate), SA (salicylic acid), and ABA (abscisic acid). Overall, our results provide helpful insights into the functions, expansion complexity, and evolutions of the MATE genes in Chinese pear and five Rosaceae species.
The Paradoxical Effect Hypothesis of Abused Drugs in a Rat Model of Chronic Morphine Administration

A growing body of studies has recently shown that abused drugs could simultaneously induce the paradoxical effect in reward and aversion to influence drug addiction. However, whether morphine induces reward and aversion, and which neural substrates are involved in morphine’s reward and aversion remains unclear. The present study first examined which doses of morphine can simultaneously produce reward in conditioned place preference (CPP) and aversion in conditioned taste aversion (CTA) in rats. Furthermore, the aversive dose of morphine was determined. Moreover, using the aversive dose of 10 mg/kg morphine tested plasma corticosterone (CORT) levels and examined which neural substrates were involved in the aversive morphine-induced CTA on conditioning, extinction, and reinstatement. Further, we analyzed c-Fos and p-ERK expression to demonstrate the paradoxical effect—reward and aversion and nonhomeostasis or disturbance by morphine-induced CTA. The results showed that a dose of more than 20 mg/kg morphine simultaneously induced reward in CPP and aversion in CTA. A dose of 10 mg/kg morphine only induced the aversive CTA, and it produced higher plasma CORT levels in conditioning and reacquisition but not extinction. High plasma CORT secretions by 10 mg/kg morphine-induced CTA most likely resulted from stress-related aversion but were not a rewarding property of morphine. For assessments of c-Fos and p-ERK expression, the cingulate cortex 1 (Cg1), prelimbic cortex (PrL), infralimbic cortex (IL), basolateral amygdala (BLA), nucleus accumbens (NAc), and dentate gyrus (DG) were involved in the morphine-induced CTA, and resulted from the aversive effect of morphine on conditioning and reinstatement. The c-Fos data showed fewer neural substrates (e.g., PrL, IL, and LH) on extinction to be hyperactive. In the context of previous drug addiction data, the evidence suggests that morphine injections may induce hyperactivity in many neural substrates, which mediate reward and/or aversion due to disturbance and nonhomeostasis in the brain. The results support the paradoxical effect hypothesis of abused drugs. Insight from the findings could be used in the clinical treatment of drug addiction.
Rapid nitrite production via partial denitrification: pilot-scale operation and microbial community analysis

Achieving nitrite accumulation via partial denitrification (PD) is a novel technique to supply sufficient nitrite for the anammox process which is used to treat carbon-limited wastewater. Rapid initiation of PD through pH control was developed in this pilot-scale study and the optimum C/N ratio was investigated. The start-up strategy is proposed based on a lab-scale experiment reported in this work in which a high rate of nitrate reduction and an efficient nitrate-to-nitrite transformation ratio (NTR) could be simultaneously achieved at the pH of 9.0. Two pilot-scale reactors (100 L), with one serving as an experimental reactor and the other as a control, were used to determine the pH effect on the start-up of the PD process. In the experimental reactor, the initial pH of 9.0 was applied at the beginning of mixing in each cycle. Results showed that the PD process was rapidly established within 100 cycles with an average NTR of 83.86%, whereas the control reactor achieved PD after 250 cycles. Moreover, the effect of C/N ratios on the PD process was investigated and the result showed that the optimum C/N ratio was 2.5 with both the NTR and nitrate reduction ratio (NRR) exceeding 80%. High-throughput sequencing results demonstrated that Thauera, possibly a functional bacterium for the partial denitrification process, was dominant on the genus level and accounted for over 65% of the microbial community in both PD reactors. The strategy for establishing the partial denitrification process can be easily achieved through long-term stable nitrite accumulation. PD can be integrated with anammox to improve nitrogen removal in an energy-saving mode.
Design and Synthesis of Fluoro Analogues of Vitamin D

The discovery of a large variety of functions of vitamin D3 and its metabolites has led to the design and synthesis of a vast amount of vitamin D3 analogues in order to increase the potency and reduce toxicity. The introduction of highly electronegative fluorine atom(s) into vitamin D3 skeletons alters their physical and chemical properties. To date, many fluorinated vitamin D3 analogues have been designed and synthesized. This review summarizes the molecular structures of fluoro-containing vitamin D3 analogues and their synthetic methodologies.
Similar survival on home haemodialysis and automated peritoneal dialysis: an inception cohort study

ABSTRACT Background Several studies have shown superior survival of patients on home haemodialysis (HD) compared with peritoneal dialysis (PD), but patients on automated PD (APD) and continuous ambulatory PD (CAPD) have not been considered separately. As APD allows larger fluid volumes and may be more efficient than CAPD, we primarily compared patient survival between APD and home HD. Methods All adult patients who started kidney replacement therapy (KRT) between 2004 and 2017 in the district of Helsinki-Uusimaa in Finland and who were on one of the home dialysis modalities at 90 days from starting KRT were included. We used intention-to-treat analysis. Survival of home HD, APD and CAPD patients was studied using Kaplan–Meier curves and Cox regression with adjustment for propensity scores that were based on extensive data on possible confounding factors. Results The probability of surviving 5 years was 90% for home HD, 88% for APD and 56% for CAPD patients. After adjustment for propensity scores, the hazard ratio of death was 1.1 [95% confidence interval (CI) 0.52–2.4] for APD and 1.6 (95% CI 0.74–3.6) for CAPD compared with home HD. Censoring at the time of kidney transplantation (KTx) or at transfer to in-centre HD did not change the results. Characteristics of home HD and APD patients at the start of dialysis were similar, whereas patients on CAPD had higher median age and more comorbidities and received KTx less frequently. Conclusions Home HD and APD patients had comparable characteristics and their survival appeared similar.
Computational and Mass Spectrometry-Based Approach Identify Deleterious Non-Synonymous Single Nucleotide Polymorphisms (nsSNPs) in JMJD6

The jumonji domain-containing protein 6 (JMJD6) gene catalyzes the arginine demethylation and lysine hydroxylation of histone and a growing list of its known substrate molecules, including p53 and U2AF65, suggesting a possible role in mRNA splicing and transcription in cancer progression. Mass spectrometry-based technology offers the opportunity to detect SNP variants accurately and effectively. In our study, we conducted a combined computational and filtration workflow to predict the nonsynonymous single nucleotide polymorphisms (nsSNPs) present in JMJD6, followed by a liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis and validation. The computational approaches SIFT, PolyPhen-2, SNAP, I-Mutant 2.0, PhD-SNP, PANTHER, and SNPS&GO were integrated to screen out the predicted damaging/deleterious nsSNPs. Through the three-dimensional structure of JMJD6, H187R (rs1159480887) was selected as a candidate for validation. The validation experiments showed that the mutation of this nsSNP in JMJD6 obviously affected mRNA splicing or the transcription of downstream genes through the reduced lysyl-hydroxylase activity of its substrates, U2AF65 and p53, further indicating the accuracy of this prediction method. This research provides an effective computational workflow for researchers with an opportunity to select prominent deleterious nsSNPs and, thus, remains promising for examining the dysfunction of proteins.
An Evaluation of Human Induced Pluripotent Stem Cells to Test for Cardiac Developmental Toxicity

To prevent congenital defects arising from maternal exposure, safety regulations require pre-market developmental toxicity screens for industrial chemicals and pharmaceuticals. Traditional embryotoxicity approaches depend heavily on the use of low-throughput animal models which may not adequately predict human risk. The validated embryonic stem cell test (EST) developed in murine embryonic stem cells addressed the former problem over 15 years ago. Here, we present a proof-of-concept study to address the latter challenge by updating all three endpoints of the classic mouse EST with endpoints derived from human induced pluripotent stem cells (hiPSCs) and human fibroblasts. Exposure of hiPSCs to selected test chemicals inhibited differentiation at lower concentrations than observed in the mouse EST. The hiPSC-EST also discerned adverse developmental outcomes driven by novel environmental toxicants. Evaluation of the early cardiac gene TBX5 yielded similar toxicity patterns as the full-length hiPSC-EST. Together, these findings support the further development of hiPSCs and early molecular endpoints as a biologically relevant embryotoxicity screening approach for individual chemicals and mixtures.
Theoretical Study of Retinol, Niacinamide and Glycolic Acid with Halloysite Clay Mineral as Active Ingredients for Topical Skin Care Formulations

The adsorption of retinol, niacinamide and glycolic acid active ingredients on the internal surface of halloysite in an aqueous environment was explored at the molecular level by means of calculations based on quantum mechanics and force fields from empirical interatomic potentials. These active ingredients are stably adsorbed on the internal surface of halloysite forming hydrogen bonds between the hydrogen, oxygen and nitrogen atoms with the hydroxyl groups of the inner surface of the halloysite. In addition, electrostatic interaction between these active ingredients with the water molecules was observed. Therefore, the theoretical results indicate that the adsorption of these active principles is favourable in the halloysite nanotube, which allows directing future experimental investigations for the development and design of retinol, niacinamide and glycolic acid with halloysite nanotubes systems, which may be topical formulations for skincare.
Transcriptomic Analysis of the Photosynthetic, Respiration, and Aerenchyma Adaptation Strategies in Bermudagrass (Cynodon dactylon) under Different Submergence Stress

Submergence impedes photosynthesis and respiration but facilitates aerenchyma formation in bermudagrass. Still, the regulatory genes underlying these physiological responses are unclear in the literature. To identify differentially expressed genes (DEGs) related to these physiological mechanisms, we studied the expression of DEGs in aboveground and underground tissues of bermudagrass after a 7 d treatment under control (CK), shallow submergence (SS), and deep submergence (DS). Results show that compared with CK, 12276 and 12559 DEGs were identified under SS and DS, respectively. Among them, the DEGs closely related to the metabolism of chlorophyll biosynthesis, light-harvesting, protein complex, and carbon fixation were down-regulated in SS and DS. Meanwhile, a large number of DEGs involved in starch and sucrose hydrolase activities, glycolysis/gluconeogenesis, tricarboxylic acid (TCA) cycle, and oxidative phosphorylation were down-regulated in aboveground tissues of bermudagrass in SS and DS. Whereas in underground tissues of bermudagrass these DEGs were all up-regulated under SS, only beta-fructofuranosidase and α-amylase related genes were up-regulated under DS. In addition, we found that DEGs associated with ethylene signaling, Ca2+-ROS signaling, and cell wall modification were also up-regulated during aerenchyma formation in underground tissues of bermudagrass under SS and DS. These results provide the basis for further exploration of the regulatory and functional genes related to the adaptability of bermudagrass to submergence.
Aromatic monophenols from cinnamon bark act as proteasome inhibitors by upregulating ER stress, suppressing FoxM1 expression, and inducing apoptosis in prostate cancer cells

Cinnamon contains bioactive substances with diverse medicinal properties. We investigated the anticancer potential of abundant monophenols from cinnamon, namely, cinnamaldehyde, cinnamic acid, and eugenol, by hypothesizing that they possess proteasome inhibitory activities capable of suppressing cancer cell proliferation and inducing apoptosis. This hypothesis was tested by evaluating proteasome inhibitory activities of the compounds, and assessing downstream molecular and cellular events that are known to be impacted by proteasome inhibitors. The cinnamon compounds inhibited the catalytic activities of the proteasome in prostate cancer cells, but not in normal cells. Treatment with cinnamon compounds or the synthetic proteasome inhibitor MG132 upregulated p27 and IkBα proteins, and downregulated FoxM1 and angiogenic markers. These molecular events were associated with the decreased proliferation of prostate cancer cells. Treatment with cinnamon compounds or MG132 upregulated the expression of genes associated with endoplasmic reticulum (ER) stress/unfolded protein response (BIP, PERK, CHOP, and XBP1(S)). Furthermore, cinnamon compounds or MG132 upregulated the expression of genes required for the assembly of the caspase‐8 activation platform in autophagosomes (LC3B, ATG5, p62, and Beclin1). The autophagy inhibitor, 3‐methyladenine, blocked the compounds‐mediated activation of caspase‐8 and its downstream target caspase‐3. In conclusion, proteasome inhibition by aromatic monophenols from cinnamon inhibits proliferation and leads to the death of prostate cancer cells by autophagy‐dependent apoptosis.
Regulatory Macrophages and Tolerogenic Dendritic Cells in Myeloid Regulatory Cell-Based Therapies

Myeloid regulatory cell-based therapy has been shown to be a promising cell-based medicinal approach in organ transplantation and for the treatment of autoimmune diseases, such as type 1 diabetes, rheumatoid arthritis, Crohn’s disease and multiple sclerosis. Dendritic cells (DCs) are the most efficient antigen-presenting cells and can naturally acquire tolerogenic properties through a variety of differentiation signals and stimuli. Several subtypes of DCs have been generated using additional agents, including vitamin D3, rapamycin and dexamethasone, or immunosuppressive cytokines, such as interleukin-10 (IL-10) and transforming growth factor-beta (TGF-β). These cells have been extensively studied in animals and humans to develop clinical-grade tolerogenic (tol)DCs. Regulatory macrophages (Mregs) are another type of protective myeloid cell that provide a tolerogenic environment, and have mainly been studied within the context of research on organ transplantation. This review aims to thoroughly describe the ex vivo generation of tolDCs and Mregs, their mechanism of action, as well as their therapeutic application and assessment in human clinical trials.