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MOTIVATION: In the field of drug discovery, accurately and effectively predicting the binding affinity between proteins and ligands is crucial for drug screening and optimization. However, current research primarily utilizes representations based on sequence or structure to predict protein-ligand binding affinity, with relatively less study on protein surface information, which is crucial for protein-ligand interactions. Moreover, when dealing with multimodal information of proteins, traditional approaches typically concatenate features from different modalities in a straightforward manner without considering the heterogeneity among them, which results in an inability to effectively exploit the complementary between modalities. RESULTS: We introduce a novel multimodal feature extraction (MFE) framework that, for the first time, incorporates information from protein surfaces, 3D structures, and sequences, and uses cross-attention mechanism for feature alignment between different modalities. Experimental results show that our method achieves state-of-the-art performance in predicting protein-ligand binding affinity. Furthermore, we conduct ablation studies that demonstrate the effectiveness and necessity of protein surface information and multimodal feature alignment within the framework. AVAILABILITY AND IMPLEMENTATION: The source code and data are available at https://github.com/Sultans0fSwing/MFE.
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Ligação Proteica , Proteínas , Ligantes , Proteínas/metabolismo , Proteínas/química , Biologia Computacional/métodos , Descoberta de Drogas/métodos , Algoritmos , Sítios de Ligação , Bases de Dados de Proteínas , Conformação ProteicaRESUMO
The limited yield of H2 production has posed a significant challenge in contemporary research. To address this issue, researchers have turned to the application of surface plasmon resonance (SPR) materials in photocatalytic H2 generation. SPR, arising from collective electron oscillations, enhances light absorption and facilitates efficient separation and transfer of electron-hole pairs in semiconductor systems, thereby boosting photocatalytic H2 production efficiency. However, existing reviews predominantly focus on SPR noble metals, neglecting non-noble metals and SPR semiconductors. In this review, we begin by elucidating five different SPR mechanisms, covering hot electron injection, electric field enhancement, light scattering, plasmon-induced resonant energy transfer, and photo-thermionic effect, by which SPR enhances photocatalytic activity. Subsequently, a comprehensive overview follows, detailing the application of SPR materials-metals, non-noble metals, and SPR semiconductors-in photocatalytic H2 production. Additionally, a personal perspective is offered on developing highly efficient SPR-based photocatalysis systems for solar-to-H2 conversion in the future. This review aims to guide the development of next-gen SPR-based materials for advancing solar-to-fuel conversion.
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Photoelectrochemical cells (PECs) are an important technology for converting solar energy, which has experienced rapid development in recent decades. Transparent conductive oxides (TCOs) are also gaining increasing attention due to their crucial role in PEC reactions. This review comprehensively delves into the significance of TCO materials in PEC devices. Starting from an in-depth analysis of various TCO materials, this review discusses the properties, fabrication techniques, and challenges associated with these TCO materials. Next, we highlight several cost-effective, simple, and environmentally friendly methods, such as element doping, plasma treatment, hot isostatic pressing, and carbon nanotube modification, to enhance the transparency and conductivity of TCO materials. Despite significant progress in the development of TCO materials for PEC applications, we at last point out that the future research should focus on enhancing transparency and conductivity, formulating advanced theories to understand structure-property relationships, and integrating multiple modification strategies to further improve the performance of TCO materials in PEC devices.
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Metal nanoparticle (NP) cocatalysts are widely investigated for their ability to enhance the performance of photocatalytic materials; however, their practical application is often limited by the inherent instability under light irradiation. This challenge has catalyzed interest in exploring high-entropy alloys (HEAs), which, with their increased entropy and lower Gibbs free energy, provide superior stability. In this study, 3.5 nm-sized noble-metal-free NPs composed of a FeCoNiCuMn HEA are successfully synthesized. With theoretic calculation and experiments, the electronic structure of HEA in augmenting the catalytic CO2 reduction has been uncovered, including the individual roles of each element and the collective synergistic effects. Then, their photocatalytic CO2 reduction capabilities are investigated when immobilized on TiO2. HEA NPs significantly enhance the CO2 photoreduction, achieving a 23-fold increase over pristine TiO2, with CO and CH4 production rates of 235.2 and 19.9 µmol g-1 h-1, respectively. Meanwhile, HEA NPs show excellent stability under simulated solar irradiation, as well high-energy X-ray irradiation. This research emphasizes the promising role of HEA NPs, composed of earth-abundant elements, in revolutionizing the field of photocatalysis.
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Purpose: In the realm of pain management, traditional Chinese medicine, specifically acupuncture, has garnered increasing attention. This meta-analysis pioneers the evaluation of acupuncture's effectiveness in treating insomnia among hypertensive patients. Methods: We conducted a comprehensive search across several databases-PubMed, Web of Science, Cochrane Library, WANFANG, China National Knowledge Infrastructure (CNKI), Sinomed, and the Chinese Journal of Science and Technology (VIP). Additionally, forward and backward articles of studies published from the inception of these databases until 10 September 2023, were reviewed. This systematic review and meta-analysis included all randomized controlled trials (RCTs) focusing on acupuncture for insomnia in hypertensive patients, without imposing language or date restrictions. We rigorously assessed all outcome measures reported in these trials. The evidence was synthesized by calculating the difference between mean differences (MD) in symptom change. The quality of the evidence was determined using the Cochrane Risk of Bias tool. This study is registered with PROSPERO under number CRD42023461760. Results: Our analysis included 16 RCTs, comprising 1,309 patients. The findings revealed that acupuncture was significantly more effective than the control group in reducing insomnia symptoms, as indicated by a greater decrease in the PSQI score (MD = -3.1, 95% CI [-3.77 to -2.62], p < 0.00001). Additionally, improvements in both systolic and diastolic blood pressure were more pronounced in the acupuncture group compared to the control group (SBP: MD = -10.31, 95% CI [-16.98 to -3.64], p = 0.002; DBP: MD = -5.71, 95% CI [-8.19 to -3.23], p < 0.00001). These results suggest that acupuncture not only improves sleep quality but also lowers blood pressure in patients suffering from hypertension and insomnia. Further research is warranted to elucidate optimal acupuncture points and the duration of treatment for maximized therapeutic effect.Systematic review registration:https://www.crd.york.ac.uk/prospero, CRD42023461760.
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The maize weevil, Sitophilus zeamais Motschulsky, is a hidden pest that presents serious risk to grain quality during postharvest storage. Lipid-derived volatile detection is considered a key reference for early prediction of S. zeamais infestation. However, the exact compositions of fatty acids and volatile organic compounds (VOCs) in S. zeamais-infested wheat are yet to be determined. In this study, we aimed to explore the effect of S. zeamais infestation on lipid metabolism in wheat infested with S. zeamais eggs (4 days), larvae (20 days), pupae (35 days), and adults (45 days). Compared to those in the control group, the activities of lipid oxidation enzymes, such as lipase, lipoxygenase, and alcohol dehydrogenase, increased by 82.73%, 105.12%, and 487.86%, respectively, during the storage period of 1 life cycle of S. zeamais. Additionally, the fatty acid composition of S. zeamais-infested wheat was significantly altered (palmitic acid [1.10-fold], oleic acid [1.07-fold], and linoleic acid [0.95-fold]). Furthermore, 91 VOCs were identified in all wheat samples; then, multivariate statistical analyses categorized these samples into 4 groups: uninfested, longer storage, lightly infested, and heavily infested. Moreover, 31, 26, and 45 potential VOCs were identified to distinguish uninfested wheat from those in the other 3 groups. These results demonstrated that S. zeamais infestation induces an elevation in lipid-related enzymatic activities, which potentially leads to a decrease in lipid content alongside the production of specific VOCs (undecan-4-olide, heptaldehyde, and 2-nonenal). These findings provide novel insights for rapidly identifying grains infested by hidden pests and effectively managing these pests during grain storage.
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Larva , Triticum , Compostos Orgânicos Voláteis , Gorgulhos , Animais , Triticum/química , Compostos Orgânicos Voláteis/análise , Compostos Orgânicos Voláteis/metabolismo , Larva/crescimento & desenvolvimento , Pupa/crescimento & desenvolvimento , Metabolismo dos Lipídeos , Ácidos Graxos/análise , Ácidos Graxos/metabolismo , ÓvuloRESUMO
Herbs applicability in disease treatment has been verified through experiences over thousands of years. The understanding of herb-disease associations (HDAs) is yet far from complete due to the complicated mechanism inherent in multi-target and multi-component (MTMC) botanical therapeutics. Most of the existing prediction models fail to incorporate the MTMC mechanism. To overcome this problem, we propose a novel dual-channel hypergraph convolutional network, namely HGHDA, for HDA prediction. Technically, HGHDA first adopts an autoencoder to project components and target protein onto a low-dimensional latent space so as to obtain their embeddings by preserving similarity characteristics in their original feature spaces. To model the high-order relations between herbs and their components, we design a channel in HGHDA to encode a hypergraph that describes the high-order patterns of herb-component relations via hypergraph convolution. The other channel in HGHDA is also established in the same way to model the high-order relations between diseases and target proteins. The embeddings of drugs and diseases are then aggregated through our dual-channel network to obtain the prediction results with a scoring function. To evaluate the performance of HGHDA, a series of extensive experiments have been conducted on two benchmark datasets, and the results demonstrate the superiority of HGHDA over the state-of-the-art algorithms proposed for HDA prediction. Besides, our case study on Chuan Xiong and Astragalus membranaceus is a strong indicator to verify the effectiveness of HGHDA, as seven and eight out of the top 10 diseases predicted by HGHDA for Chuan-Xiong and Astragalus-membranaceus, respectively, have been reported in literature.
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Algoritmos , Astragalus propinquus , Benchmarking , CarbamatosRESUMO
In a dual-functional lignin valorization system, a harmonious oxidation and reduction rate is a prerequisite for high photocatalytic performance. Herein, an efficient and facile ligand manipulating strategy to balance the redox reaction process is exploited via decorating the surface of the CdS@ZnxCd1-xS@ZnS gradient-alloyed quantum dots with both inorganic ligands of hexafluorophosphate (PF6-) and organic ligands of mercaptopropionic acid (MPA). Inorganic ion ligands in this system provide a promotion for intermediator reduction reactions. By optimizing the ligand composition on the quantum dot surface, we achieve precise control over the extent of oxidation and reduction, enabling selective modification of reaction products; that is, the conversion rate of 2-phenoxy-1-phenylethanol reached 99%. Surface engineering by regulating the ligand type demonstrates that PF6- and thiocyanate (SCN-) inorganic ion ligands contribute significantly toward electron transfer, while MPA ligands have beneficial effects on the hole-transfer procedure, which is predominantly dependent on their steric hindrance, electrostatic action, and passivation effect. The present study offers insights into the development of efficient quantum dot photocatalysts for dual-functional biomass valorization through ligand design.
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Importance: Motor aphasia is common among patients with stroke. Acupuncture is recommended as an alternative therapy for poststroke aphasia, but its efficacy remains uncertain. Objective: To investigate the effects of acupuncture on language function, neurological function, and quality of life in patients with poststroke motor aphasia. Design, Setting, and Participants: This multicenter, sham-controlled, randomized clinical trial was conducted in 3 tertiary hospitals in China from October 21, 2019, to November 13, 2021. Adult patients with poststroke motor aphasia were enrolled. Data analysis was performed from February to April 2023. Interventions: Eligible participants were randomly allocated (1:1) to manual acupuncture (MA) or sham acupuncture (SA) groups. Both groups underwent language training and conventional treatments. Main Outcomes and Measures: The primary outcomes were the aphasia quotient (AQ) of the Western Aphasia Battery (WAB) and scores on the Chinese Functional Communication Profile (CFCP) at 6 weeks. Secondary outcomes included WAB subitems, Boston Diagnostic Aphasia Examination, National Institutes of Health Stroke Scale, Stroke-Specific Quality of Life Scale, Stroke and Aphasia Quality of Life Scale-39, and Health Scale of Traditional Chinese Medicine scores at 6 weeks and 6 months after onset. All statistical analyses were performed according to the intention-to-treat principle. Results: Among 252 randomized patients (198 men [78.6%]; mean [SD] age, 60.7 [7.5] years), 231 were included in the modified intention-to-treat analysis (115 in the MA group and 116 in the SA group). Compared with the SA group, the MA group had significant increases in AQ (difference, 7.99 points; 95% CI, 3.42-12.55 points; P = .001) and CFCP (difference, 23.51 points; 95% CI, 11.10-35.93 points; P < .001) scores at week 6 and showed significant improvements in AQ (difference, 10.34; 95% CI, 5.75-14.93; P < .001) and CFCP (difference, 27.43; 95% CI, 14.75-40.10; P < .001) scores at the end of follow-up. Conclusions and Relevance: In this randomized clinical trial, patients with poststroke motor aphasia who received 6 weeks of MA compared with those who received SA demonstrated statistically significant improvements in language function, quality of life, and neurological impairment from week 6 of treatment to the end of follow-up at 6 months after onset. Trial Registration: Chinese Clinical Trial Registry: ChiCTR1900026740.
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Terapia por Acupuntura , Acidente Vascular Cerebral , Estados Unidos , Adulto , Masculino , Humanos , Pessoa de Meia-Idade , Afasia de Broca , Qualidade de Vida , Comunicação , Acidente Vascular Cerebral/complicaçõesRESUMO
PURPOSE: Hypervascular spinal metastatic malignancies can cause severe pain and intraoperative bleeding and selection of appropriate treatment can be challenging. This study aimed to observe the short-term efficacy and safety of Iodine-125 brachytherapy (125I BT) combined with preoperative transcatheter arterial chemoembolization (TACE) for hypervascular spinal metastasis. METHODS: This study included a total of 33 patients (39 lesions) with hypervascular spinal metastasis. All of them carried out a regimen of TACE followed by 125I BT under CT guidance. A brachytherapy planning system has been utilized for the purpose of designing treatment plans and optimizing dose distribution. Pain relief was evaluated using a numeric rating scale (NRS) and intraoperative bleeding was recorded. Follow-up was conducted for 6 months to observe the local control rate and clinical complications. RESULTS: All patients tolerated combined treatment well and intraoperative blood loss of every patient was not more than 10 ml. The 2- and 6- month local disease control rates were 92.3% and 83.8%. The NRS scores for thirty-three tumor patients before surgery and after one week, two, and six months of surgery were recorded as 7.33 ± 1.80, 7.39 ± 1.89, 3.15 ± 2.35, and 4.16 ± 2.15, respectively. The NRS score 2 months after treatment was found considerably lower in comparison to the NRS score before operation (p < 0.05). CONCLUSIONS: According to our findings, 125I BT as well as preoperative TACE leads to perioperative hemostasis, pain alleviation, and reduced tumor burden, indicating that this combined treatment could be effective and promising for hypervascular spinal metastases.
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Braquiterapia , Carcinoma Hepatocelular , Quimioembolização Terapêutica , Radioisótopos do Iodo , Neoplasias Hepáticas , Neoplasias da Coluna Vertebral , Humanos , Carcinoma Hepatocelular/terapia , Neoplasias da Coluna Vertebral/diagnóstico por imagem , Neoplasias da Coluna Vertebral/radioterapia , Neoplasias Hepáticas/terapia , Braquiterapia/métodos , Resultado do Tratamento , Dor/etiologia , Estudos RetrospectivosRESUMO
An investigation is presented into the effect of the long-range order on the optoelectronic properties of PbS quantum dot (QD) superlattices, which form mesocrystals, for potential use in photodetector applications. By self-assembly of QD nanocrystals on an Si/SiOx substrate, a highly ordered and densely packed PbS QD superlattice with a microscale size is obtained. The results demonstrate that annealing treatment induces mesocrystalline superlattices with preferred growth orientation, achieved by dislodging ligands. The improved orientation and electronic coupling of the mesocrystalline superlattices exhibit superior photodetector performance compared to disordered QD structures and closely packed superlattices. This improved performance is attributed to atomic alignment between QDs, leading to enhanced electronic coupling. The findings suggest that these mesocrystalline superlattices have promising potential for the next generation of QD optoelectronic devices.
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Neural plasticity promotes the reorganization of language networks and is an essential recovery mechanism for poststroke aphasia (PSA). Neuroplasticity may be a pivotal bridge to elucidate the potential recovery mechanisms of acupuncture for aphasia. Therefore, understanding the neuroplasticity mechanism of acupuncture in PSA is crucial. However, the underlying therapeutic mechanism of neuroplasticity in PSA after acupuncture needs to be explored. Excitotoxicity after brain injury affects the activity of neurotransmitters and disrupts the transmission of normal neuron information. Thus, a helpful strategy of acupuncture might be to improve PSA by affecting the availability of these neurotransmitters and glutamate receptors at synapses. In addition, the regulation of neuroplasticity by acupuncture may also be related to the regulation of astrocytes. Considering the guiding significance of acupuncture for clinical treatment, it is necessary to carry out further study about the influence of acupuncture on the recovery of aphasia after stroke. This study summarizes the current research on the neural mechanism of acupuncture in treating PSA. It seeks to elucidate the potential effect of acupuncture on the recovery of PSA from the perspective of synaptic plasticity and integrity of gray and white matter.
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Terapia por Acupuntura , Afasia , Acidente Vascular Cerebral , Substância Branca , Humanos , Afasia/etiologia , Afasia/terapia , Acidente Vascular Cerebral/complicações , NeurotransmissoresRESUMO
Stroke-induced depression is a common complication and an important risk factor for disability. Besides psychiatric symptoms, depressed patients may also exhibit a variety of gastrointestinal symptoms, and even take gastrointestinal symptoms as the primary reason for medical treatment. It is well documented that stress may disrupt the balance of the gut microbiome in patients suffering from post-stroke depression (PSD), and that disruption of the gut microbiome is closely related to the severity of the condition in depressed patients. Therefore, maintaining the balance of intestinal microbiota can be the focus of research on the mechanism of acupuncture in the treatment of PSD. Furthermore, stroke can be effectively treated with acupuncture at all stages and it may act as a special microecological regulator by regulating intestinal microbiota as well. In this article, we reviewed the studies on changing intestinal microbiota after acupuncture treatment and examined the existing problems and development prospects of acupuncture, microbiome, and poststroke depression, in order to provide new ideas for future acupuncture research.
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In recent years, two-dimensional (2D) nonlayered Bi2O2Se-based electronics and optoelectronics have drawn enormous attention owing to their high electron mobility, facile synthetic process, stability to the atmosphere, and moderate narrow band gaps. However, 2D Bi2O2Se-based photodetectors typically present large dark current, relatively slow response speed, and persistent photoconductivity effect, limiting further improvement in fast-response imaging sensors and low-consumption broadband detection. Herein, a Bi2O2Se/2H-MoTe2 van der Waals (vdWs) heterostructure obtained from the chemical vapor deposition (CVD) approach and vertical stacking is reported. The proposed type-II staggered band alignment desirable for suppression of dark current and separation of photoinduced carriers is confirmed by density functional theory (DFT) calculations, accompanied by strong interlayer coupling and efficient built-in potential at the junction. Consequently, a stable visible (405 nm) to near-infrared (1310 nm) response capability, a self-driven prominent responsivity (R) of 1.24 A·W-1, and a high specific detectivity (D*) of 3.73 × 1011 Jones under 405 nm are achieved. In particular, R, D*, fill factor, and photoelectrical conversion efficiency (PCE) can be enhanced to 4.96 A·W-1, 3.84 × 1012 Jones, 0.52, and 7.21% at Vg = -60 V through a large band offset originated from the n+-p junction. It is suggested that the present vdWs heterostructure is a promising candidate for logical integrated circuits, image sensors, and low-power consumption detection.
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PURPOSE: To investigate the consistency between preoperative and postoperative dosimetry when 125I brachytherapy for brain tumors is performed with magnetic resonance (MR) guidance and a three-dimensional non co-planar template (3DNPT). METHODS AND MATERIALS: Thirty patients with brain tumors (metastatic or gliomas) underwent radioactive 125I seed implantation. A preoperative treatment plan was determined with MR imaging, and the operation was done under 3DNPT assistance and MR guidance. The dosimetry was verified postoperatively based on postoperative CT-MR fusion images. Postoperative dosimetric parameters and implant quality indices were defined and compared with those in the preoperative treatment plan. Furthermore, a comparison of preoperative and postoperative doses to normal brain tissues and organs at risk was also performed. RESULTS: All mean postoperative dosimetries were calculated. Target coverage parameters D90, D100, %CTV100, %CTV150, and %CTV200 were 143.6 cGy, 76.6 cGy, 88.2%, 63.1%, and 41.4%, respectively. The values of implant quality indices CI, EI, and HI were 0.75, 0.14, and 0.28, respectively. No significant differences between most preoperative and postoperative dosimetric parameters were found (p > 0.05). The differences were also insignificant for organs at risk. Postoperative %CTV150 and %CTV200 were higher than the preoperative, whereas postoperative HI was significantly lower than in the treatment plan. CONCLUSIONS: Magnetic resonance guidance combined with 3DNPT allows accurate positioning and direction in 125I brachytherapy for brain tumors. However, seed distribution and dose homogeneity require further improvement.
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Braquiterapia , Neoplasias Encefálicas , Humanos , Braquiterapia/métodos , Neoplasias Encefálicas/diagnóstico por imagem , Neoplasias Encefálicas/radioterapia , Imageamento por Ressonância Magnética , Espectroscopia de Ressonância Magnética , Dosagem Radioterapêutica , Planejamento da Radioterapia Assistida por Computador/métodosRESUMO
Next-generation imaging systems require photodetectors with high sensitivity, polarization sensitivity, miniaturization, and integration. By virtue of their intriguing attributes, emerging 2D materials offer innovative avenues to meet these requirements. However, the current performance of 2D photodetectors is still below the requirements for practical application owing to the severe interfacial recombination, the lack of photoconductive gain, and insufficient photocarrier collection. Here, a tunneling dominant imaging photodetector based on WS2 /Te heterostructure is reported. This device demonstrates competitive performance, including a remarkable responsivity of 402 A W-1 , an outstanding detectivity of 9.28 × 1013 Jones, a fast rise/decay time of 1.7/3.2 ms, and a high photocurrent anisotropic ratio of 2.5. These outstanding performances can be attributed to the type-I band alignment with carrier transmission barriers and photoinduced tunneling mechanism, allowing reduced interfacial trapping effect, effective photoconductive gains, and anisotropic collection of photocarriers. Significantly, the constructed photodetector is successfully integrated into a polarized light imaging system and an ultra-weak light imaging system to illustrate the imaging capability. These results suggest the promising application prospect of the device in future imaging systems.
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The high power density and long cyclic stability of N-doped carbon make it an attractive material for supercapacitor electrodes. Nevertheless, its low energy density limits its practical application. To solve the above issues, Fe2O3 embedded in N-doped porous carbon (Fe2O3/N-PC) was designed by pyrolyzing Hemin/activated carbon (Hemin/AC) composites. A porous structure allows rapid diffusion of electrons and ions during charge-discharge due to its large surface area and conductive channels. The redox reactions of Fe2O3 particles and N heteroatoms contribute to pseudocapacitance, which greatly enhances the supercapacitive performance. Fe2O3/N-PC showed a superior capacitance of 290.3 F g-1 at 1 A g-1 with 93.1% capacity retention after 10,000 charge-discharge cycles. Eventually, a high energy density of 37.6 Wh kg-1 at a power density of 1.6 kW kg-1 could be delivered with a solid symmetric device.
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The effectiveness of silicon (Si) and silicon-based materials in catalyzing photoelectrochemistry (PEC) CO2 reduction is limited by poor visible light absorption. In this study, we prepared two-dimensional (2D) silicon-based photonic crystals (SiPCs) with circular dielectric pillars arranged in a square array to amplify the absorption of light within the wavelength of approximately 450 nm. By investigating five sets of n + p SiPCs with varying dielectric pillar sizes and periodicity while maintaining consistent filling ratios, our findings showed improved photocurrent densities and a notable shift in product selectivity towards CH4 (around 25% Faradaic Efficiency). Additionally, we integrated platinum nanoparticles, which further enhanced the photocurrent without impacting the enhanced light absorption effect of SiPCs. These results not only validate the crucial role of SiPCs in enhancing light absorption and improving PEC performance but also suggest a promising approach towards efficient and selective PEC CO2 reduction.
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BACKGROUND: Drug repositioning is a very important task that provides critical information for exploring the potential efficacy of drugs. Yet developing computational models that can effectively predict drug-disease associations (DDAs) is still a challenging task. Previous studies suggest that the accuracy of DDA prediction can be improved by integrating different types of biological features. But how to conduct an effective integration remains a challenging problem for accurately discovering new indications for approved drugs. METHODS: In this paper, we propose a novel meta-path based graph representation learning model, namely RLFDDA, to predict potential DDAs on heterogeneous biological networks. RLFDDA first calculates drug-drug similarities and disease-disease similarities as the intrinsic biological features of drugs and diseases. A heterogeneous network is then constructed by integrating DDAs, disease-protein associations and drug-protein associations. With such a network, RLFDDA adopts a meta-path random walk model to learn the latent representations of drugs and diseases, which are concatenated to construct joint representations of drug-disease associations. As the last step, we employ the random forest classifier to predict potential DDAs with their joint representations. RESULTS: To demonstrate the effectiveness of RLFDDA, we have conducted a series of experiments on two benchmark datasets by following a ten-fold cross-validation scheme. The results show that RLFDDA yields the best performance in terms of AUC and F1-score when compared with several state-of-the-art DDAs prediction models. We have also conducted a case study on two common diseases, i.e., paclitaxel and lung tumors, and found that 7 out of top-10 diseases and 8 out of top-10 drugs have already been validated for paclitaxel and lung tumors respectively with literature evidence. Hence, the promising performance of RLFDDA may provide a new perspective for novel DDAs discovery over heterogeneous networks.
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Aprendizagem , Neoplasias Pulmonares , Humanos , Benchmarking , Descoberta de Drogas , PaclitaxelRESUMO
Conversion of hazardous compounds to value-added chemicals using clean energy possesses massive industrial interest. This applies especially to the hazardous compounds that are frequently released in daily life. In this work, a S-scheme photocatalyst is optimized by rational loading of carbon quantum dots (CQDs) during the synthetic process. As a bridge, the presence of CQDs between TiO2 and CdIn2S4 improves the electron extraction from TiO2 and supports the charge transport in S-scheme. Thanks to this, the TiO2/CQDs/CdIn2S4 presents outstanding photoactivity in converting the polycyclic aromatic hydrocarbons (PAHs) released by cigarette to value-added benzaldehyde. The optimized photocatalyst performs 87.79% conversion rate and 72.76% selectivity in 1 h reaction under a simulated solar source, as confirmed by FT-IR and GC-MS. A combination of experiments and theoretical calculations are conducted to demonstrate the role of CQDs in TiO2/CQDs/CdIn2S4 toward photocatalysis.