When visual metacognition fails: widespread anosognosia for visual deficits.

Anosognosia for visual deficits - cases where significant visual deficits go unnoticed - challenges the view that our own conscious experiences are what we know best. We review these widespread and striking failures of awareness. Anosognosia can occur with total blindness, visual abnormalities induced by brain lesions, and eye diseases. We show that anosognosia for visual deficits is surprisingly widespread. Building on previous accounts, we introduce a framework showing how apparently disparate forms of anosognosia fit together. The central idea is that, to notice a deficit, individuals need to form expectations about normal vision, compare expectations and visual input, and judge any mismatch at the metacognitive level. A failure in any of these three steps may lead to unawareness of visual deficits.

Unraveling the key role of chromatin structure in cancer development through epigenetic landscape characterization of oral cancer.

Epigenetic alterations, such as those in chromatin structure and DNA methylation, have been extensively studied in a number of tumor types. But oral cancer, particularly oral adenocarcinoma, has received far less attention. Here, we combined laser-capture microdissection and muti-omics mini-bulk sequencing to systematically characterize the epigenetic landscape of oral cancer, including chromatin architecture, DNA methylation, H3K27me3 modification, and gene expression. In carcinogenesis, tumor cells exhibit reorganized chromatin spatial structures, including compromised compartment structures and altered gene-gene interaction networks. Notably, some structural alterations are observed in phenotypically non-malignant paracancerous but not in normal cells. We developed transformer models to identify the cancer propensity of individual genome loci, thereby determining the carcinogenic status of each sample. Insights into cancer epigenetic landscapes provide evidence that chromatin reorganization is an important hallmark of oral cancer progression, which is also linked with genomic alterations and DNA methylation reprogramming. In particular, regions of frequent copy number alternations in cancer cells are associated with strong spatial insulation in both cancer and normal samples. Aberrant methylation reprogramming in oral squamous cell carcinomas is closely related to chromatin structure and H3K27me3 signals, which are further influenced by intrinsic sequence properties. Our findings indicate that structural changes are both significant and conserved in two distinct types of oral cancer, closely linked to transcriptomic alterations and cancer development. Notably, the structural changes remain markedly evident in oral adenocarcinoma despite the considerably lower incidence of genomic copy number alterations and lesser extent of methylation alterations compared to squamous cell carcinoma. We expect that the comprehensive analysis of epigenetic reprogramming of different types and subtypes of primary oral tumors can provide additional guidance to the design of novel detection and therapy for oral cancer.

Implementation of resource-efficient fetal echocardiography detection algorithms in edge computing.

Recent breakthroughs in medical AI have proven the effectiveness of deep learning in fetal echocardiography. However, the limited processing power of edge devices hinders real-time clinical application. We aim to pioneer the future of intelligent echocardiography equipment by enabling real-time recognition and tracking in fetal echocardiography, ultimately assisting medical professionals in their practice. Our study presents the YOLOv5s_emn (Extremely Mini Network) Series, a collection of resource-efficient algorithms for fetal echocardiography detection. Built on the YOLOv5s architecture, these models, through backbone substitution, pruning, and inference optimization, while maintaining high accuracy, the models achieve a significant reduction in size and number of parameters, amounting to only 5%-19% of YOLOv5s. Tested on the NVIDIA Jetson Nano, the YOLOv5s_emn Series demonstrated superior inference speed, being 52.8-125.0 milliseconds per frame(ms/f) faster than YOLOv5s, showcasing their potential for efficient real-time detection in embedded systems.

MOSP: A user-interface package for simulating metal nanoparticle's structure and reactivity under operando conditions.

The structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs underscore the need to establish a dynamic structure-property relationship that accounts for the reconstruction of NPs in reactive environments. Here, we present the MOSP, a free and open-source graphical user interface (GUI) package designed to simulate the structure and reactivity of metal NPs under operando conditions. MOSP integrates two models: the multiscale structure reconstruction model predicting equilibrium metal NP structures under specific reaction conditions and the kinetic Monte Carlo model simulating the reaction dynamics. This combination allows for the exploration of the dynamic structure-property relationships of NPs. MOSP enhances user accessibility through its intuitive GUI, facilitating easy input, post-processing, and visualization of simulation data. This article is the release note of MOSP, focusing on its implementation and functionality.

Varying recombination landscapes between individuals are driven by polymorphic transposable elements.

Meiotic recombination is a prominent force shaping genome evolution, and understanding the causes for varying recombination landscapes within and between species has remained a central, though challenging, question. Recombination rates are widely observed to negatively associate with the abundance of transposable elements (TEs), selfish genetic elements that move between genomic locations. While such associations are usually interpreted as recombination influencing the efficacy of selection at removing TEs, accumulating findings suggest that TEs could instead be the cause rather than the consequence. To test this prediction, we formally investigated the influence of polymorphic, putatively active TEs on recombination rates. We developed and benchmarked a novel approach that uses PacBio long-read sequencing to efficiently, accurately, and cost-effectively identify crossovers (COs), a key recombination product, among large numbers of pooled recombinant individuals. By applying this approach to Drosophila strains with distinct TE insertion profiles, we found that polymorphic TEs, especially RNA-based TEs and TEs with local enrichment of repressive marks, reduce the occurrence of COs. Such an effect leads to different CO frequencies between homologous sequences with and without TEs, contributing to varying CO maps between individuals. The suppressive effect of TEs on CO is further supported by two orthogonal approaches-analyzing the distributions of COs in panels of recombinant inbred lines in relation to TE polymorphism and applying marker-assisted estimations of CO frequencies to isogenic strains with and without transgenically inserted TEs. Our investigations reveal how the constantly changing mobilome can actively modify recombination landscapes, shaping genome evolution within and between species.

The Role of FNDC4 in Inflammation and Metabolism for Various Diseases.

Fibronectin (FN) can bind to certain integrin receptors on the cell surface through short peptide sequences, thereby transmitting extracellular stimuli to intracellular effector molecules. FNDC4 plays a similar role due to the constitution of a type III FN domain, which is a binding site for DNA, heparin, or cell surface. It mainly functions as a signal transmitter after being cleaved and secreted as the extracellular N-terminal fibronectin type III domain (sFNDC4). Emerging studies have shown that FNDC4 plays crucial roles in numerous diseases and holds significant implications for guiding clinical treatment. This review aims to summarize the different roles and the latest advances of FNDC4 in the development of various diseases, in order to provide new ideas for clinical treatment.

Prognosis impact of multiple novel lymphocyte-based inflammatory indices in patients with initially diagnosed coronary artery disease.

BACKGROUND: This study aimed to evaluate six novel lymphocyte-based inflammatory markers (neutrophil-lymphocyte ratio, monocyte-lymphocyte ratio, platelet-lymphocyte ratio [PLR], systemic immune inflammation index [SII], systemic inflammatory response index, and systemic immune inflammation response index [SIIRI]) in patients with newly diagnosed coronary artery disease [CAD]. METHODS: A total of 959 patients newly diagnosed with CAD and underwent diagnostic coronary angiography were enrolled in this study and followed for major adverse cardiovascular events (MACEs), including cardiovascular death, nonfatal myocardial infarction, and nonfatal stroke. The best cutoff value was used to compare the six indicators. Cox risk regression analysis evaluated the relationship between novel lymphocyte-based inflammatory markers and MACEs in newly diagnosed CAD patients. RESULTS: During a mean follow-up period of 33.3 ± 9.9 months, 229 (23.9%) MACEs were identified. Multivariate Cox regression analysis showed that only SIIRI (hazard ratio [HR]: 5.853; 95% confidence interval [CI]: 4.092-8.371; p < .001) and PLR (HR: 1.725; 95% CI: 1.214-2.452; p = .002) were independent predictors of MACEs. Nevertheless, following the adjustment for covariates, only the SIIRI was found to be a significant predictor MACEs and its corresponding specific endpoint occurrences. The predictive ability of the model was improved when six different inflammatory markers were added to the basic model established by traditional risk factors, namely, the C-index increased, and the SIIRI increased most significantly (AUC: 0.778; 95% CI: 0.743-0.812; p < .001). However, among the six novel inflammatory markers, only SIIRI had improved net reclassification improvement (NRI) and integrated discrimination improvement (IDI) (NRI: 0.187; 95% CI: 0.115-0.259, p < .001. IDI: 0.135; 95% CI: 0.111-0.159, p < .001), which was superior to the basic model established by traditional risk factors. CONCLUSIONS: SIIRI is independent predictor of MACEs in newly diagnosed CAD patients. SIIRI was superior to other measures in predicting MACEs. The combination of SIIRI and traditional risk factors can more accurately predict MACEs.

Explainable breast cancer molecular expression prediction using multi-task deep-learning based on 3D whole breast ultrasound.

OBJECTIVES: To noninvasively estimate three breast cancer biomarkers, estrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor 2 (HER2) and enhance performance and interpretability via multi-task deep learning. METHODS: The study included 388 breast cancer patients who received the 3D whole breast ultrasound system (3DWBUS) examinations at Xijing Hospital between October 2020 and September 2021. Two predictive models, a single-task and a multi-task, were developed; the former predicts biomarker expression, while the latter combines tumor segmentation with biomarker prediction to enhance interpretability. Performance evaluation included individual and overall prediction metrics, and Delong's test was used for performance comparison. The models' attention regions were visualized using Grad-CAM + + technology. RESULTS: All patients were randomly split into a training set (n = 240, 62%), a validation set (n = 60, 15%), and a test set (n = 88, 23%). In the individual evaluation of ER, PR, and HER2 expression prediction, the single-task and multi-task models achieved respective AUCs of 0.809 and 0.735 for ER, 0.688 and 0.767 for PR, and 0.626 and 0.697 for HER2, as observed in the test set. In the overall evaluation, the multi-task model demonstrated superior performance in the test set, achieving a higher macro AUC of 0.733, in contrast to 0.708 for the single-task model. The Grad-CAM + + method revealed that the multi-task model exhibited a stronger focus on diseased tissue areas, improving the interpretability of how the model worked. CONCLUSION: Both models demonstrated impressive performance, with the multi-task model excelling in accuracy and offering improved interpretability on noninvasive 3DWBUS images using Grad-CAM + + technology. CRITICAL RELEVANCE STATEMENT: The multi-task deep learning model exhibits effective prediction for breast cancer biomarkers, offering direct biomarker identification and improved clinical interpretability, potentially boosting the efficiency of targeted drug screening. KEY POINTS: Tumoral biomarkers are paramount for determining breast cancer treatment. The multi-task model can improve prediction performance, and improve interpretability in clinical practice. The 3D whole breast ultrasound system-based deep learning models excelled in predicting breast cancer biomarkers.

Lycium barbarum polysaccharides (LBP) suppresses hypoxia/reoxygenation (H/R)-induced rat H9C2 cardiomyocytes pyroptosis via Nrf2/HO-1 signaling pathway.

This study aimed to explore the mechanism that Lycium barbarum polysaccharides (LBP) suppress hypoxia/reoxygenation (H/R)-caused pyroptosis in cardiomyocytes (H9C2) via the Nrf2/HO-1 pathway. Initially, we established the cell model of H/R (6 h hypoxia plus with 24 h reoxygenation), and found that 90 µg/mL LBP was the optimal concentration. Subsequently, we confirmed that LBP reduced the apoptosis rate of cells after H/R, the activity of LDH, the inflammatory factors IL-1ß and IL-18, and the levels of pyroptosis-specific markers ASC, NLRP3, and Caspase-1 (mRNAs and proteins). It increased the cell survival rate and the mRNA levels of the Nrf2/HO-1 pathway markers Nrf2 and HO-1, and allowed cytoplasmic Nrf2 protein to enter the nucleus to activate HO-1 protein. The Nrf2 siRNA2 caused the following events in H/R model: (1) the increases of the apoptosis rate, LDH activity, the levels of inflammatory factors (IL-1ß and IL-18), the levels of ACS, NLRP3, and Caspase-1 (mRNAs and proteins); and (2) the decreases of the cell survival rate, the mRNA levels of Nrf2 and HO-1, and the protein levels of cytoplasm-Nrf2, nucleus-Nrf2, and HO-1. Therefore we concluded that 90 µg/mL LBP suppressed H/R-induced H9C2 cardiomyocyte pyroptosis via the Nrf2/HO-1 pathway.

Picotesla-sensitivity microcavity optomechanical magnetometry.

Cavity optomechanical systems have enabled precision sensing of magnetic fields, by leveraging the optical resonance-enhanced readout and mechanical resonance-enhanced response. Previous studies have successfully achieved mass-produced and reproducible microcavity optomechanical magnetometry (MCOM) by incorporating Terfenol-D thin films into high-quality (Q) factor whispering gallery mode (WGM) microcavities. However, the sensitivity was limited to 585 pT Hz-1/2, over 20 times inferior to those using Terfenol-D particles. In this work, we propose and demonstrate a high-sensitivity and mass-produced MCOM approach by sputtering a FeGaB thin film onto a high-Q SiO2 WGM microdisk. Theoretical studies are conducted to explore the magnetic actuation constant and noise-limited sensitivity by varying the parameters of the FeGaB film and SiO2 microdisk. Multiple magnetometers with different radii are fabricated and characterized. By utilizing a microdisk with a radius of 355 µm and a thickness of 1 µm, along with a FeGaB film with a radius of 330 µm and a thickness of 1.3 µm, we have achieved a remarkable peak sensitivity of 1.68 pT Hz-1/2 at 9.52 MHz. This represents a significant improvement of over two orders of magnitude compared with previous studies employing sputtered Terfenol-D film. Notably, the magnetometer operates without a bias magnetic field, thanks to the remarkable soft magnetic properties of the FeGaB film. Furthermore, as a proof of concept, we have demonstrated the real-time measurement of a pulsed magnetic field simulating the corona current in a high-voltage transmission line using our developed magnetometer. These high-sensitivity magnetometers hold great potential for various applications, such as magnetic induction tomography and corona current monitoring.

The role of Interleukin-38 in modulating T cells in chronic Colitis: A mouse model study.

BACKGROUND: Interleukin (IL)-38 belongs to the IL-36 subfamily within the IL-1 family. Patients with inflammatory bowel diseases (IBD) exhibit higher levels of IL-38 in their intestinal tissue compared to healthy controls, suggesting that IL-38 may play a role in the pathogenesis of IBD. However, IL-38's impact on T cell-mediated immune responses in gastrointestinal inflammation has not been investigated. Therefore, the objective of this work was to elucidate the role of IL-38 in modulating T cells in a mouse model of dextran sulfate sodium (DSS)-induced chronic colitis. METHODS: Recombinant IL-38 (rIL-38) was administered intraperitoneally (i.p.) to mice with chronic colitis induced by DSS. Clinical symptoms, length of colon, and histologic alterations were assessed. Cytokine production was quantified using ELISA, and helper T (Th) cell subsets were evaluated via flow cytometry. RESULTS: Administration of recombinant IL-38 (rIL-38) alleviated DSS-induced chronic colitis. In addition, animals with chronic colitis treated with rIL-38 exhibited a significant decrease in the spontaneous production of inflammatory cytokines by neutrophils in the lamina propria. Furthermore, rIL-38 treatment increased the absolute numbers and percentages of regulatory T cells (Tregs) but decreased the absolute numbers and percentages of Th1 and Th17 cells. Moreover, rIL-38 treatment also decreased IL-17A-producing γδT cells substantially. CONCLUSION: This study's results show that IL-38 reduces the effects of chronic colitis caused by DSS by boosting Treg reactions and reducing Th1/Th17 reactions and IL-17A-producing γδT cells in LPL. Therefore, we propose that IL-38 has the potential to be utilized as a biological therapy agent for IBD.

The efficacy of suprapatellar, parapatellar and infrapatellar intramedullary nailing in the treatment of tibial fractures: a systematic review and meta-analysis.

BACKGROUND: Tibial fractures are common and challenging orthopedic injuries that are commonly treated with intramedullary nailing techniques via suprapatellar (SP), parapatellar (PP), and infrapatellar (IP) approaches. This study aimed to provide a comprehensive comparative analysis of the efficacy of different treatment approaches based on clinical outcomes. METHODS: We conducted a detailed search in PubMed, Cochrane Library, Embase, and Web of Science for clinical studies comparing suprapatellar, parapatellar, and infrapatellar approaches in intramedullary nailing of tibial fractures. Inclusion criteria included randomized controlled trials and retrospective cohort studies involving patients aged 18 and older, comparing outcomes of these surgical techniques. Exclusion criteria included studies with insufficient data, non-English publications, and those focusing on non-tibial fractures. RESULTS: A total of 15 studies involving 1396 patients were included in meta-analysis. Pooled results indicated that, compared to IP nailing, the SP approach significantly reduced fluoroscopy time (MD = - 35.63, 95% CI - 39.37 to - 31.89, p < 0.001), operative time (MD = - 10.72, 95% CI - 17.30 to - 4.15, p = 0.001), pain scores (SMD = - 1.49, 95% CI - 2.36 to - 0.62, p < 0.001), and improved Lysholm scores (MD = 5.74, 95% CI 3.29 to 8.19, p < 0.001) and malalignment rate (RR = 0.24, 95% CI 0.08 to 0.68, p = 0.008). Quality of life assessments also indicated higher physical component scores for the SP group (MD = 6.68, 95% CI 5.19 to 8.17, p < 0.001). CONCLUSION: The SP approach provides significant intraoperative and postoperative benefits, reducing surgery time and improving patient outcomes in pain management and knee joint function. These findings support the SP approach as a preferred option for surgical treatment of tibial fractures.

Evaluating implementation of a hospital-based cancer registry to improve childhood cancer care in low- and middle-income countries.

PURPOSE: Cancer is a leading cause of global childhood mortality, affecting 400,000 children annually. While treatable with modern therapies, children living in low- and middle-income countries (LMICs) have limited access to care and lower survival rates. Hospital-based cancer registries (HBCRs) collect detailed patient information to critically evaluate and evolve care. The St. Jude Global Childhood Cancer Analytics Resource and Epidemiological Surveillance System (SJCARES) is a cloud-based HBCR network facilitating quality data collection of pediatric cancer. Wide variation in the success of implementation has warranted further research into the implementation approach, to create a sustainable and adaptable HBCR in LMICs. METHODS: Seven of 89 sites using the SJCARES registry were selected, stratified by global region and stage of implementation. Semi-structured interviews were conducted with key groups (clinicians, administrators, data clerks) using an interview guide developed from the Consolidation Framework for Implementation Research (CFIR). Interviews were conducted via a video-telephone software program and transcribed by a transcription service. Transcripts were thematically coded using rapid qualitative analysis. RESULTS: A total of 18 participants (11 clinicians, 4 administrators, 3 data clerks) were interviewed. Several barrier themes were identified, including: difficulty integrating the registry into existing workflow; lack of resources; lack of government or administrative support; and damaged, misplaced, or illegible medical records. Facilitator themes were identified, including: internal support for the registry; clear and extensive training; and dedicated support staff. CONCLUSION: Interviewed participants identified key barriers and facilitators to the implementation of the SJCARES registry across multiple phases. We plan to use these results to develop targeted implementation strategies including a readiness assessment tool to help guide more successful implementation of the SJCARES registry and other HBCRs in LMICs.

SUV39H1 Regulates Gastric Cancer Progression via the H3K9me3/ALDOB Axis.

Gastric cancer (GC) is a malignant tumor with high incidence rate. H3K9me3 is related to transcriptional suppression and modulated by histone methyltransferase suppressor of variegation 3-9 homolog 1 (SUV39H1). SUV39H1 is dysregulated in assorted cancers and exerts the regulatory function. Nevertheless, the specific biofunction of SUV39H1 in GC needs further confirmation. SUV39H1 and H3K9me3 expressions were tested through RT-qPCR and western blot. Colony formation, wound healing, and transwell assays were employed for testing cell behaviors. ChIP assay was utilized for assessing the interaction between H3K9me3 and aldolase B (ALDOB). Xenograft experiment was employed for measuring tumor growth. We found that SUV39H1 and H3K9me3 were overexpressed in GC tissues and cells. SUV39H1 knockdown notably suppressed GC cell proliferative, migratory, and invasive capabilities. The treatment of chaetocin or F5446 (inhibitors of SUV39H1 enzymatic activity) also restrained GC cell behaviors. In addition, we discovered that SUV39H1 could negatively regulate ALDOB expression. SUV39H1 depletion reduced H3K9me3 modification to ALDOB promoter region. In rescue assays, we proved that ALDOB reduction reversed the inhibitory functions of SUV39H1 silencing on GC progression. Furthermore, tumor growth of mice was suppressed by sh-SUV39H1 transfection, chaetocin treatment, or F5446 treatment. In conclusion, SUV39H1 promoted GC progression by modulating the H3K9me3/ALDOB axis.

Network pharmacology and experimental verification: Unraveling Zhiwei Fuwei Pills's role and mechanism in angiogenesis of precancerous lesions of gastric cancer.

OBJECTIVE: Precancerous lesions of gastric cancer (PLGC) are key pathological stages in the transformation of gastric "inflammation-cancer", and timely and effective intervention at this stage is of great importance in the prevention and treatment of gastric cancer. Zhiwei Fuwei Pills (ZWFW), as a traditional Chinese medicine formulation, has been proven to have good clinical efficacy in the treatment of PLGC, but its specific mechanism of action has not been fully explained. Thus, this study validated the efficacy and explored the potential mechanisms of ZWFW in treating PLGC by integrating network pharmacology analyses and experimental verification. METHODS: The TCMSP database was used to obtain the active ingredients of ZWFW and their corresponding targets, and the GeneCards database was used to retrieve PLGC-related targets. The intersecting targets between ZWFW and PLGC were obtained through mapping, and protein-protein interaction (PPI) networks and "drug-active ingredient-target" networks were constructed by using Cytoscape software. The DAVID database was used for GO functional enrichment analysis and KEGG pathway enrichment analysis. AutoDockTools software was used for molecular docking of key active ingredients and key targets. In order to verify the analysis results of network pharmacology, TEM and H&E were used to observe the effects of different dosage groups of ZWFW on gastric mucosal microvasculature in PLGC rats. Subsequently, the ELISA, IF, IHC, RT-PCR and western blot were used to detected the expression levels of relevant targets in the tissues, so as to verify the potential mechanism of ZWFW in intervening PLGC. RESULTS: After the screening, 258 effective active ingredients and 325 targets were obtained, and 1294 disease-related targets were determined, resulting in 139 intersection targets through mapping. The KEGG enrichment results showed that PI3K/Akt and HIF-1 signaling pathway might play important roles in the treatment mechanism of PLGC. The molecular docking results showed that active ingredients of ZWFW all had a strong affinity and stable structure with key targets, including AKT1 and VEGF. In vivo experiments confirmed that ZWFW could improve gastric mucosal microvascular abnormalities in PLGC, effectively intervene in gastric mucosal pathological grading. Meanwhile, compared with the model group, this formulation could reduce the expression levels of PI3K, Akt, mTOR, HIF-1α, and VEGF in gastric mucosa, showing a dose-effect relationship. CONCLUSION: ZWFW can intervene in the neovascularization and pathological evolution of PLGC, and this mechanism of action may be achieved by inhibiting abnormal activation of the PI3K/Akt/mTOR/HIF-1α/VEGF signaling pathway.

Time course and neural locus of the Flashed Face Distortion Effect.

Viewing a rapid sequence of face images shown in the periphery can lead to large caricature-like distortions in the perceived images, a phenomenon known as the Flashed Face Distortion Effect (FFDE). The mechanisms underlying FFDE are poorly understood. Here we examined the timing and sites of the adaptation processes giving rise to the FFDE. To investigate the effects of presentation rate, we maintained consistent trial lengths while assessing how variations in the temporal frequencies of face presentation influenced the magnitude of face distortion and the averaging of facial expressions. Over a wide range of temporal frequencies (1.2-60 Hz) tested, we observed a decrease in FFDE strength as the presentation rate increased. To probe the neural sites of FFDE, we varied whether successive faces were presented to the same or different eyes using a dichoptic display. Distortion effects were comparable for monocular, binocular, and interocular conditions, yet much larger than a control condition where faces were presented with a temporal interval between successive images, suggesting a cortical locus for FFDE.

Simulating Structural Dynamics of Metal Catalysts under Operative Conditions.

Structural reconstructions of metal catalysts have been recognized as common phenomena during catalytic reactions, which play a key role in their activities in heterogeneous catalysis. Precisely identifying the structures under the operative conditions becomes a prerequisite to establish a reliable structure-activity relationship and further rationalize the design of metal catalysts. However, real-time capture of the structural variations of catalysts at the atomic level with high-temporal resolution is a grand challenge for present in situ characterizations. During the past decade, significant progress has been made in theory to couple the structures with the reaction conditions to reproduce the experimental observations and predict the adsorbate-induced changes of catalysts in composition, morphology, size, etc. Modeling the dynamic correlation between the structure and activity of the metal catalysts brings us advanced knowledge of heterogeneous catalysis and becomes indispensable for accurate evaluation of the performance of metal catalysts.

Accurate prenatal diagnosis of coarctation of the aorta by 3-step echocardiographic diagnostic protocol.

BACKGROUND: Coarctation of the aorta (CoA) is the most common undiagnosed congenital heart defect during prenatal screening. High false positive and false negative rates seriously affect prenatal consultation and postnatal management. The objective of the study was to assess the utility of various measurements to predict prenatal CoA and to derive a diagnostic algorithm. METHODS: One hundred and fifty-four fetuses with suspected CoA who presented at Fuwai Hospital between December 2017 and August 2021 were enrolled and divided into confirmed CoA cases (n = 47) and false positive cases (n = 107), according to their postnatal outcomes. The transverse aortic arch, isthmus, and descending aorta were measured in the long-axis view of the aortic arch. The angle between the transverse aortic arch (TAO) and the descending aortic arch (DAO) was defined as the TAO-DAO angle and measured in the long axis or sagittal view. Based on the database in GE Voluson E10 and the formula (Z = [Formula: see text]), the standard score (Z-score) of the dimensions of the aorta were calculated in relation to the gestational age. The main echocardiographic indices were combined to design a 3-step diagnostic protocol. The TAO-DAO angle was used as the first step in the diagnostic model. The diameter of the transverse arch and the Z-score of the isthmus were the second step. The third-step indices included a Z-score of the transverse arch, diameter of the isthmus, distance from the left subclavian artery (LSA) to left common carotid artery (LCCA), the ratio of isthmus diameter and LSA diameter and ratio of the distances (the distance between the LSA and LCCA to the distance between the right innominate artery and LCCA). The receiver operating characteristic (ROC) curve determined the predictive capability of each diagnostic parameter, and the kappa test determined the diagnostic accuracy of the proposed model. RESULTS: The cases with confirmed CoA had thinner transverse arches (1.92 ± 0.32 mm vs. 3.06 ± 0.67 mm, P = 0.0001), lower Z-scores of the isthmus (-8.97 ± 1.45 vs. -5.65 ± 1.60, P = 0.0001), smaller TAO-DAO angles (105.54 ± 11.51° vs. 125.29 ± 8.97°, P = 0.0001) and larger distance between the LSA and LCCA (4.45 ± 1.75 mm vs. 2.74 ± 1.07 mm, P = 0.0001) than the false positive cases. The area under the curve (AUC) was 0.947 (95% CI 0.91-0.98) for the TAO-DAO angle ≤ 115.75°, 0.942 (95% CI 0.91-0.98) for the transverse arch diameter ≤ 2.31 mm, 0.937 (95% CI 0.90-0.98) for the Z-score of the isthmus ≤ -7.5, and 0.975 (95% CI 0.95-1.00) for the 3-step diagnostic protocol with 97.8% sensitivity and 97.2% specificity. The kappa test showed that the model's diagnostic accuracy was consistent with postnatal outcomes (kappa value 0.936, P = 0.0001). CONCLUSIONS: The 3-step diagnostic protocol included the three most useful measurements and the additional indices with appropriate cut-off values. The algorithm is useful for the detection of aortic coarctation in fetuses with a high degree of accuracy. TRIAL REGISTRATION: Retrospectively registered.

"On-the-Fly" Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation.

Iminothioindoxyl (ITI) is a new class of photoswitch that exhibits many excellent properties including well-separated absorption bands in the visible region for both conformers, ultrafast Z to E photoisomerization as well as the millisecond reisomerization at room temperature for the E isomer, and switchable ability in both solids and various solvents. However, the underlying ultrafast photoisomerization mechanism at the atomic level remains unclear. In this work, we have employed a combination of high-level RMS-CASPT2-based static electronic structure calculations and nonadiabatic dynamics simulations to investigate the ultrafast photoisomerization dynamics of ITI. Based on the minimum-energy structures, minimum-energy conical intersections, linear interpolation internal coordinate paths, and nonadiabatic dynamics simulations, the overall photoisomerization scenario of ITI upon excitation is established. Upon excitation around 416 nm, the molecule will be excited to the S2 state considering its close energy to the experimentally measured absorption maximum and larger oscillator strength, from which ultrafast decay of S2 to S1 state can take place efficiently with a time constant of 62 fs. However, the photoisomerization is not likely to complete in the S2 state since the dihedral associated with the Z to E isomerization changes little during the relaxation. Upon relaxing to the S1 state, the molecule will decay to the S0 state ultrafast with a time constant of 232 fs. In contrast, the decay of the S1 state is important for the isomerization considering that the dihedral related to the isomerization of the hopping structures is close to 90°. Therefore, the S1/S0 intersection region should be important for the isomerization of ITI. Arriving at the S0 state, the molecule can either go back to the original Z reactant or isomerize to the E products. At the end of the 500 fs simulation time, the E configuration accounts for nearly 37% of the final structures. Moreover, the photoisomerization mechanism is different from the isomerization mechanism in the ground state; i.e., instead of the inversion mechanism in the ground state, the photoisomerization prefers the rotation mechanism. Our results not only agree well with previous experimental studies but also provide some novel insights that could be helpful for future improvements in the performance of the ITI photoswitches.