Miracle-dz/UniFAR-FTUs huggingface dataset:
Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks

The arrangement of organic semiconductor molecules in a material can be modulated using different supramolecular approaches, including the metal–organic framework (MOF) approach. These arrangements result in different frameworks topologies and structures. Fabrication of materials comprising optimized assemblies and functional molecules enables efficient tailoring of material properties, including electronic responses. Since semiconducting properties are sensitive to subtle changes in the nanostructure of the material, the exploitation of MOFs has promising potential in the development of new materials with designed structure and function. Based on decade-long method development, virtual design strategies have become ever more important, and such design methods profit from the availability of automated tools. Such tools enable screening of huge libraries of organic molecules in in silico models of the structure of three-dimensional nanoscale assemblies as the prerequisite to predict their functionality. In this report, we present and demonstrate the application of an automated workflow tool developed for MOFs of the primitive cubic (PCU) topology. We use pentacene-based ditopic linkers of a varied chemical composition and pillar linkers of different molecular sizes to automatically generate PCU MOFs, sample their structural dynamics at finite temperature, and predict electronic coupling matrix elements in vibrationally averaged assemblies. We demonstrate the change of the intermolecular ordering in the resulting MOFs and its impact on the semiconducting properties. This development lays the basis of an extendable framework to automatically model a wide variety of MOFs and characterize their function with respect to properties, such as conduction properties, absorption, and interaction with light. The developed workflow protocol and tools are available at https://github.com/KIT-Workflows/PCU-MOF.
Cognitive Improvement After Aerobic and Resistance Exercise Is Not Associated With Peripheral Biomarkers

The role of peripheral biomarkers following acute physical exercise on cognitive improvement has not been systematically evaluated. This study aimed to explore the role of peripheral circulating biomarkers in executive performance following acute aerobic and resistance exercise. Nineteen healthy males completed a central executive (Go/No-Go) task before and after 30-min of perceived intensity matched aerobic and resistance exercise. In the aerobic condition, the participants cycled an ergometer at 40% peak oxygen uptake. In the resistance condition, they performed resistance exercise using elastic bands. Before and after an acute bout of physical exercise, venous samples were collected for the assessment of following biomarkers: adrenaline, noradrenaline, glucose, lactate, cortisol, insulin-like growth hormone factor 1, and brain-derived neurotrophic factor. Reaction time decreased following both aerobic exercise and resistance exercise (p = 0.04). Repeated measures correlation analysis indicated that changes in reaction time were not associated with the peripheral biomarkers (all p > 0.05). Accuracy tended to decrease in the resistance exercise condition (p = 0.054). Accuracy was associated with changes in adrenaline [rrm(18) = −0.51, p = 0.023], noradrenaline [rrm(18) = −0.66, p = 0.002], lactate [rrm(18) = −0.47, p = 0.035], and brain-derived neurotrophic factor [rrm(17) = −0.47, p = 0.044] in the resistance condition. These findings suggest that these peripheral biomarkers do not directly contribute to reduction in reaction time following aerobic or resistance exercise. However, greater sympathoexcitation, reflected by greater increase in noradrenaline, may be associated with a tendency for a reduction in accuracy after acute resistance exercise.
Effectiveness and Cost-Utility Analysis of Different Doses of Irinotecan Plus Bevacizumab in Patients With Metastatic Colorectal Cancer: A Long-Term and Prospective Cohort Study

Objective Patients with metastatic colorectal cancer (mCRC) had oncological benefits with irinotecan dose escalation of FOLFIRI regimen combined with bevacizumab according to UGT1A1 genotypes in our previous study. In the current study, we performed a quality of life (QOL) outcome evaluation and cost-utility analysis of different irinotecan dose regimens in patients with mCRC. Materials and Methods With inverse probability-of-treatment weighting (IPTW) matching on all covariates, 75 patients with dose escalation of irinotecan (study group) and 121 patients with the recommended dose of irinotecan (control group) were recruited between October 2015 and December 2019. The QOL outcome measures were Functional Assessment of Cancer Therapy-Colorectal, Beck Anxiety Inventory, Beck Depression Inventory, and SF-36; cost-utility outcome measures were medical direct costs, quality-adjusted life-years (QALYs), and incremental cost-utility ratios (ICURs). Results All mCRC patients exhibited a significant decrease in both emotional wellbeing and depression from pretherapeutic period to posttherapeutic 6th month (P < 0.05); however, from the posttherapeutic 1st year to the 2nd year, improvement in most QOL measures was significantly better in the study group than in the control group (P < 0.05). Over a 2-year time period, the study group had higher total medical direct costs than the control group (US$ 54,742 ± 14,013 vs. US$ 54,608 ± 9,673) and higher average QALYs gained (1.88 vs. 1.65), with an ICUR of US$ 583 per QALY gained. Conclusion For patients with mCRC, irinotecan dose escalation appeared cost-effective with considerable QOL improvements during the study period. Further randomized, multi-institutional controlled trials are warranted to corroborate these results.
Bypass Inductor Type LCL Filter Parameter Optimization for Three-Level Grid-Connected Converter

In the application of the three-level grid-connected system, passive damping is the most common method to keep the LCL filter working stably. However, in the case of high power density, the low switching frequency of the grid-connected converter results in the complexity of filter parameter design, and the increase in passive components leads to lower equipment utilization efficiency. To solve the above problems, based on the optimization of resonant frequency and system loss, this study proposes a set of LCL filter parameter design processes of a three-level neutral point clamped (NPC) converter, which can switch components freely and is easy to achieve. This study explores the theoretical evidence and application value of the proposed design, considering the influence of the current ripple and the reactive power limit. The design adopts the improved passive damping method to select the appropriate inductance ratio and impedance ratio to make the resonance frequency of the whole system and the extra loss of the system smaller. The simulation and experiments show that compared with the conventional method, the improved design method reduces the current THD of the grid side by 1.5% and the damping resistance loss by 0.17%.
Critical Incidents for Hispanic Students on the Path to the STEM Doctorate

Hispanics are grossly underrepresented in the receipt of STEM Ph.Ds. The National Science Foundation (NSF) Science and Engineering Indicators (Trapani and Hale, 2019) suggest that only 7.8% of S and E doctoral recipients are Hispanic while their representation in the population is more than twice that, and that figure goes even higher if restricted to those within the college-age range. To address this gap, the NSF has awarded a grant (the Hispanic Alliance for Graduate Education and the Professoriate, H-AGEP) to the City College of New York and the University of Texas at El Paso to work with Hispanic STEM doctoral students to provide teaching training and preparation for academic positions so they can become role models for Hispanic community college undergraduates. In working to understand the career-decision making of our Fellows, in-depth interviews were conducted (n = 13) to understand what put them on the path to defy the odds and become a STEM doctoral recipient. Interview results suggest that isolated, critical incidents and chance events were responsible for a number of our students entering into doctoral programs. This research suggests that for some Hispanic STEM doctoral students the experience of chance events meant the path to a STEM doctorate was not assured from a young age and further, that the provision of “planned” critical incidents may support an increase in Hispanic STEM doctoral enrollment.
Loop-Mediated Isothermal Amplification for Detection of Plant Pathogens in Wheat (Triticum aestivum)

Wheat plants can be infected by a variety of pathogen species, with some of them causing similar symptoms. For example, Zymoseptoria tritici and Parastagonospora nodorum often occur together and form the Septoria leaf blotch complex. Accurate detection of wheat pathogens is essential in applying the most appropriate disease management strategy. Loop-mediated isothermal amplification (LAMP) is a recent molecular technique that was rapidly adopted for detection of plant pathogens and can be implemented easily for detection in field conditions. The specificity, sensitivity, and facility to conduct the reaction at a constant temperature are the main advantages of LAMP over immunological and alternative nucleic acid-based methods. In plant pathogen detection studies, LAMP was able to differentiate related fungal species and non-target strains of virulent species with lower detection limits than those obtained with PCR. In this review, we explain the amplification process and elements of the LAMP reaction, and the variety of techniques for visualization of the amplified products, along with their advantages and disadvantages compared with alternative isothermal approaches. Then, a compilation of analyses that show the application of LAMP for detection of fungal pathogens and viruses in wheat is presented. We also describe the modifications included in real-time and multiplex LAMP that reduce common errors from post-amplification detection in traditional LAMP assays and allow discrimination of targets in multi-sample analyses. Finally, we discuss the utility of LAMP for detection of pathogens in wheat, its limitations, and current challenges of this technique. We provide prospects for application of real-time LAMP and multiplex LAMP in the field, using portable devices that measure fluorescence and turbidity, or facilitate colorimetric detection. New technologies for detection of plant pathogen are discussed that can be integrated with LAMP to obtain elevated analytical sensitivity of detection.
Functional Brain Connectivity and Inhibitory Control in Older Adults: A Preliminary Study

According to the inhibition deficit hypothesis, the ability to inhibit unwanted or irrelevant thoughts and behaviors decreases with age, which can have a significant impact on cognitive and emotional processing. However, studies examining inhibition and age have shown mixed results, with some studies finding a decrease in inhibitory control as individuals age, while others have found no relationship. The goal of this proof-of-concept study was to examine the underlying neural mechanisms that may explain why some older adults are better than others at inhibitory control by investigating the relationship between resting-state functional connectivity (rsFC) of the salience network, a network critical for detecting and focusing attention toward relevant stimuli while ignoring irrelevant information in the environment, and a behavioral measure of inhibitory control (Stroop Task interference score) in a sample of 65 healthy older individuals (ages 65+). Results revealed no direct effect of age on Stroop performance; however, there was an indirect effect of age on Stroop performance through rsFC. These results suggest that rsFC of the salience network may be an important factor to consider when it comes to understanding individual differences in inhibitory control behavior among older adults.
Gender Differences in Gut Microbiome Composition Between Schizophrenia Patients With Normal Body Weight and Central Obesity

Background Obesity is a common health problem among patients with schizophrenia, but the precise mechanisms are not fully understood. There has been much interest in the relationship between gut microbiome and development of obesity. Gender-dependent microbial alteration has been reported in previous studies. However, the gender factor in gut microbiome composition of schizophrenia patients has been less investigated. Our study aimed to identify differences in gut microbiota between schizophrenia patients with normal weight and central obesity and investigate the gender specific features. Method Twenty participants (10 males, 10 females) with central obesity (CO) and 20 participants (10 males, 10 females) with normal weight (NW) were recruited from two rehabilitation wards in a psychiatric hospital in central Taiwan. Fecal samples from 40 participants were processed for microbiota analysis. The intestinal microbiota composition was analyzed using next-generation sequencing and QIIME software. Results Significantly higher richness of gut microbiota at the class level (measured by the number of observed OTUs) was observed in female NW subjects than in female CO subjects (P = 0.033). Furthermore, female NW subjects showed higher alpha diversity at both phylum and class levels (measured by the Shannon, Simpson, and Inverse-Simpson indexes) compared with female CO subjects. Males showed no significant difference in alpha diversity between groups. Taxonomic analysis showed that female CO subjects had significantly lower abundance of Verrucomicrobia (P = 0.004) at the phylum level, reduced abundance of Akkermansia (P = 0.003) and elevated level of Prevotella (P = 0.038) and Roseburia (P = 0.005) at the genus level. Conclusions The present results evidenced altered microbiome composition in schizophrenia patients with central obesity and further suggested the role of the gender factor in the process of gut dysbiosis.
The Association Between Frequent Sugar-Sweetened Beverage Intake and Sleep Duration in School Children: A Cross-Sectional Study

Background Higher consumption of sugar-sweetened beverages (SSBs) maybe association with children's sleep pattern. However, few studies have considered this association in Asia, especially in school children. This study investigated the relationship between children's consumption frequency of such beverages and their sleep duration. Methods Participants aged 6–12 years were analyzed from two survey data in 2012 and 2013–2016 Nutrition and Health Surveys in Taiwan. A total of 2,628 participants were included in the analysis (2012, N = 1,267; 2013–2016, N = 1,361). Beverages weekly consumption were divided into low and high intake groups by medians cut-off points. The sleep variables were the sleep duration at night (including school days and weekends) and sleep debt. After controlling the confounders, the correlation between sugar-sweetened beverage consumption and sleep duration was examined using multinomial logistic regression analysis. Results The students slept for an average of 8.8 h on school days and 9.7 h on weekends. Relative to the low SSB intake group, the high intake group exhibited shorter sleep durations on school days (P < 0.001), greater sleep debt (P = 0.049). In logistic regression, high intake group were more likely to sleep for <8.5 h on school days (OR = 1.67, P = 0.002) and exhibit >2 h of sleep debt than low intake group (OR = 1.41, P = 0.022). Conclusions Children who had consumed sugar-sweetened beverages frequently slept for shorter durations at night on school days and exhibited greater sleep debt. The causal relationship was not clear. Nonetheless, these two factors are important in promoting children health.
Exploration of the Potential Mechanism of Qi Yin San Liang San Decoction in the Treatment of EGFRI-Related Adverse Skin Reactions Using Network Pharmacology and In Vitro Experiments

Background Adverse skin reactions are the most common side effects of epidermal growth factor receptor inhibitors (EGFRIs) in the treatment of cancer, significantly affecting the survival rate and quality of life of patients. Qi Yin San Liang San Decoction (QYSLS) comes from folk prescription and is currently used in the clinical treatment of adverse skin reactions caused by EGFRIs. However, its therapeutic mechanism remains unclear. Objectives To explore the potential mechanism of QYSLS in the treatment of adverse skin reactions caused by EGFR inhibition using network pharmacology and experimental research. Methods First, we verified the effectiveness of QYSLS in vivo using model mice. Second, the related targets of adverse skin reactions associated with EGFR inhibition were predicted by the Gene Expression Omnibus (GEO) database, and effective components and predictive targets of QYSLS were analyzed by Traditional Chinese Medicine Systems Pharmacology (TCMSP) and Batman-TCM databases. Gene ontology and Kyoto Encyclopedia of Genes and Genomes pathway analyses were performed via the Bioconductor (R) V3.8 bioinformatics software. Molecular docking studies verified the selected key ingredients and targets. Finally, the results of network pharmacology were verified by in vitro experiments. Results In the in vivo mouse model, QYSLS effectively reduced the occurrence of skin side effects. Network pharmacological results showed that the active ingredient luteolin, quercetin, licochalcone a, and kaempferol and the effective targets prostaglandin-endoperoxide synthase 2 (PTGS2), matrix metallopeptidase 9 (MMP9), and C–C motif chemokine ligand 2 (CCL2) were related to the interleukin-17 (IL-17) and tumor necrosis factor (TNF) pathway. Subsequently, the related active compounds and targets were verified using HaCaT cells as an in vitro adverse reaction model. The results showed that luteolin and quercetin increased the expression of PTGS2 and MMP9 and reduced the expression of CCL2 in HaCaT cells treated with gefitinib. Conclusions The results revealed that QYSLS effectively treats EGFRI-related adverse skin reactions through multi-target and multi-pathway mechanisms. Luteolin and quercetin may be the core active ingredients of QYSLS in the treatment of EGFRI-related adverse skin reactions, and their therapeutic effects are potentially mediated through PTGS2, CCL2, and MMP9 in the IL-17 and TNF signaling pathway.
Effects of Exergaming-Based Tai Chi on Cognitive Function and Dual-Task Gait Performance in Older Adults With Mild Cognitive Impairment: A Randomized Control Trial

Background Declined cognitive function interferes with dual-task walking ability and may result in falls in older adults with mild cognitive impairment (MCI). The mind-body exercise, Tai Chi (TC), improves cognition and dual-task ability. Exergaming is low-cost, safe, highly scalable, and feasible. Whether the effects of exergaming-based TC is beneficial than traditional TC has not been investigated yet. Objectives The objective of this study was to investigate effects of exergaming-based TC on cognitive function and dual-task walking among older adults with MCI. Methods Fifty patients with MCI were randomly assigned to an exergaming-based TC (EXER-TC) group, a traditional TC (TC) group, or a control group. The EXER-TC and TC groups received 36 training sessions (three, 50-min sessions per week) during a 12-week period. The control group received no intervention and were instructed to maintain their usual daily physical activities. The outcome variables measured included those related to cognitive function, dual-task cost (DTC), and gait performance. Results The EXER-TC and TC groups performed better than the control group on the Chinese version of the Stroop Color and Word Test, the Trail Making Test Parts A and B, the one-back test, gait speed, and DTC of gait speed in cognitive dual-task conditions after training. However, there were no significant differences between the EXER-TC and TC groups. Compared with the control group, only the EXER-TC group experienced beneficial effects for the Montreal Cognitive Assessment. Conclusion EXER-TC was comparable to traditional TC for enhancement of dual-task gait performance and executive function. These results suggested that the EXER-TC approach has potential therapeutic use in older adults with MCI.
Comprehensive Transcriptome Analysis Reveals the Role of lncRNA in Fatty Acid Metabolism in the Longissimus Thoracis Muscle of Tibetan Sheep at Different Ages

Long noncoding RNA (lncRNA) plays an important regulatory role in mammalian adipogenesis and lipid metabolism. However, their function in the longissimus thoracis (LT) muscle of fatty acid metabolism of Tibetan sheep remains undefined. In this study, fatty acid and fat content in LT muscle of Tibetan sheep were determined, and RNA sequencing was performed to reveal the temporal regularity of lncRNA expression and the effect of lncRNA-miRNA-mRNA ceRNA regulatory network on lipid metabolism of LT muscle in Tibetan sheep at four growth stages (4-month-old, 4 m; 1.5-year-old, 1.5 y; 3.5-year-old, 3.5 y; 6-year-old, 6 y). The results indicated that the intramuscular fat (IMF) content was highest at 1.5 y. Moreover, the monounsaturated fatty acid (MUFA) content in 1.5 y of Tibetan sheep is significantly higher than those of the other groups (P < 0.05), and it was also rich in a variety of polyunsaturated fatty acids (PUFA). A total of 360 differentially expressed lncRNAs (DE lncRNAs) were identified from contiguous period transcriptome comparative groups of 4 m vs. 1.5 y, 1.5 y vs. 3.5 y, 3.5 y vs. 6 y, and 4 m vs. 6 y, respectively. Kyoto encyclopedia of genes and genomes (KEGG) enrichment analysis found that the target genes in lncRNA trans-mRNA were significantly related to the protein digestion, absorption, and fatty acid biosynthesis pathways (P < 0.05), which demonstrated that DE lncRNA trans-regulated the target genes, and further regulated the growth and development of the LT muscle and intramuscular fatty acid metabolism in Tibetan sheep. We further analyzed the role of the lncRNA-miRNA-mRNA regulatory network in the lipid metabolism of Tibetan sheep. Additionally, GPD2, LIPE (lipase E hormone-sensitive enzyme), TFDP2, CPT1A, ACACB, ADIPOQ, and other mRNA related to fatty acid and lipid metabolism and the corresponding lncRNA-miRNA regulatory pairs were identified. The enrichment analysis of mRNA in the regulatory network found that the AMPK signaling pathway was the most significantly enriched (P = 0.0000112361). Comprehensive transcriptome analysis found that the LIPE, ADIPOQ, ACACB, and CPT1A that were regulated by lncRNA might change the formation of energy metabolism in Tibetan sheep muscle through the AMPK signaling pathway, and oxidized muscle fibers are transformed into glycolytic muscle fibers, reduced IMF content, and the fatty acid profile also changed.